3D structure for (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE (DB07081)

23661697
  -OEChem-10051720563D

46 48  0     1  0  0  0  0  0999 V2000
    3.8108   -3.2041   -0.1543 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -2.1227   -1.7367 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -2.0692    0.2983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    0.5181    0.2981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -3.4566   -0.4812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -3.8287    1.2612 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    4.2886    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    2.3622    0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    1.1162    0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.9328    0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    0.3925   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    2.9954   -2.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.8989    0.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9443    3.1080    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    2.5578    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.3299    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    3.0649    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    2.2481    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    1.7899   -1.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558    0.6092    2.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.0255   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.8441   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.2767   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -2.0343   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.4510    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -1.2765   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -2.4813   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -1.6560    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.6711    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.3941    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    4.1758    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    3.0051    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    2.9428    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    2.8146   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    2.8913    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.4151    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.1761   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.4698    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.0336    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.0343    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    1.6809   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.7979   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    3.6452   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    3.4854   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.1459   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -1.8039    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 22  2  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07081

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FDEXEPZGMKFCTG-PSASIEDQSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

> <INCHI_KEY>
FDEXEPZGMKFCTG-PSASIEDQSA-N

> <FORMULA>
C17H17F6N5O

> <MOLECULAR_WEIGHT>
421.3402

> <EXACT_MASS>
421.133729421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838562344408053

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85568820184191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.795329184333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784926661688742

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
102.18200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE (DB07081)

Structure for (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE (DB07081)