3D structure for (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE (DB07072)

11538992
  -OEChem-10051720553D

48 51  0     1  0  0  0  0  0999 V2000
   -4.6022    0.5516   -2.5777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530   -0.1171    2.5252 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    0.2056   -0.1725 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    1.5566   -1.1327 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.5499    1.0338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2112    0.2813    0.4707 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    0.0129   -0.0214 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6112   -2.3048   -0.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -0.0142    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -2.1851    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -1.6115    0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.0117    0.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4902   -1.1771   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.1476   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0052   -1.2056   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    1.3238   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    1.3158    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.1577    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.2606    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    0.1849   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.2719    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -1.2060    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486    0.3883   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.0142    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3043    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.0474    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    0.4214   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.7161   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    0.2509    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.1550    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -1.1043   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -2.1449   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.3035   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.4162    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    1.5499   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    2.1619    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    1.2609    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.2703   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.0553    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.1247    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -2.0796   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.5202    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.6564   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    1.9421    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -2.1178   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -2.3631   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -0.1474    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.5793   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

> <INCHI_KEY>
CNKRZILQBKJWDS-WMFXKJRFSA-N

> <FORMULA>
C18H19F6N5

> <MOLECULAR_WEIGHT>
419.3674

> <EXACT_MASS>
419.154464863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0097918325708437

> <JCHEM_AVERAGE_POLARIZABILITY>
37.242705558513336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.376190653000001

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.572916794019152

> <JCHEM_POLAR_SURFACE_AREA>
59.97

> <JCHEM_REFRACTIVITY>
94.99070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE (DB07072)

Structure for (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE (DB07072)