Mrv1652306031607232D          

 28 30  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    3.9215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    3.2860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    5.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  2  0  0  0  0
 25 15  2  0  0  0  0
 25 24  1  0  0  0  0
 26  1  1  0  0  0  0
 26  7  1  0  0  0  0
 26 14  1  0  0  0  0
 27  2  1  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043871

> <DATABASE_NAME>
chemdb

> <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

> <FORMULA>
C16H15F6N5O

> <MOLECULAR_WEIGHT>
407.32

> <EXACT_MASS>
407.118079101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39134369906817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.257216275666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932056908966

> <JCHEM_POLAR_SURFACE_AREA>
77.03999999999999

> <JCHEM_REFRACTIVITY>
87.4946

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sitagliptin

> <JCHEM_VEBER_RULE>
0

> <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]

> <CAS>
486460-32-6

$$$$