| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:36:48 UTC |
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| Update Date | 2016-11-09 01:23:23 UTC |
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| Accession Number | CHEM045711 |
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| Identification |
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| Common Name | N-Acetyl Sitagliptin |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| N-[(2R)-4-oxo-4-[3-(Trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]ethanimidate | Generator |
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| Chemical Formula | C18H17F6N5O2 |
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| Average Molecular Mass | 449.357 g/mol |
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| Monoisotopic Mass | 449.129 g/mol |
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| CAS Registry Number | 1379666-94-0 |
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| IUPAC Name | N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]ethanimidic acid |
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| Traditional Name | N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]ethanimidic acid |
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| SMILES | [H][C@](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)(CC1=CC(F)=C(F)C=C1F)N=C(C)O |
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| InChI Identifier | InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1 |
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| InChI Key | YGFMQPHTQKCJPI-LLVKDONJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenethylamines |
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| Direct Parent | Amphetamines and derivatives |
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| Alternative Parents | |
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| Substituents | - Amphetamine or derivatives
- Triazolopyrazine
- Halobenzene
- Fluorobenzene
- Pyrazine
- Aryl halide
- Aryl fluoride
- Heteroaromatic compound
- 1,2,4-triazole
- Triazole
- Tertiary carboxylic acid amide
- Azole
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zfr-0201900000-1161b59e33400132054e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-0942500000-6829bf54ec3cc2bb0243 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-4910000000-7807a08a716f20e20103 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0001900000-720ff2f245863ebf9ae5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4m-2522900000-ffbfe6295c6898c108e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-9341000000-5f55cb1b90377dc378fb | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 54764463 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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