ContaminantDB: 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl]-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo[4,3-a]

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:23:06 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043871

Identification

Common Name

7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl]-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo[4,3-a]

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphate anhydrous, sitagliptin	MeSH
Monohydrate, sitagliptin phosphate	MeSH
Monophosphate monohydrate, sitagliptin	MeSH
Sitagliptin	MeSH
4-oxo-4-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine	MeSH
Sitagliptin monophosphate monohydrate	MeSH
Sitagliptin phosphate anhydrous	MeSH
Sitagliptin phosphate monohydrate	MeSH
Monohydrate, sitagliptin monophosphate	MeSH
Sitagliptin phosphate	MeSH
Januvia	MeSH
Anhydrous, sitagliptin phosphate	MeSH
Phosphate monohydrate, sitagliptin	MeSH
Phosphate, sitagliptin	MeSH

Chemical Formula

C₁₆H₁₅F₆N₅O

Average Molecular Mass

407.320 g/mol

Monoisotopic Mass

407.118 g/mol

CAS Registry Number

486460-32-6

IUPAC Name

3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Traditional Name

sitagliptin

SMILES

NC(CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

InChI Identifier

InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2

InChI Key

MFFMDFFZMYYVKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amphetamine or derivatives
Triazolopyrazine
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrazine
Benzenoid
1,2,4-triazole
Triazole
Tertiary carboxylic acid amide
Heteroaromatic compound
Azole
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organohalogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organofluoride
Carbonyl group
Organic oxygen compound
Amine
Organonitrogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.26	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.49 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0295-2921000000-ee26b46d46fd47d93f77	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0316900000-dcc6a94048483b3d2204	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-0910100000-07dd6951b8106eeeadeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-5900000000-6242457ac79413e82d5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0021900000-1eb90373d63956ae0a27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0btl-1946500000-f8197a4697bb2d975a44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9660000000-921311cf93d255c06805	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0257085

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9481667

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl]-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo[4,3-a] (CHEM043871)

Structure for CHEM043871: 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl]-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo[4,3-a]