3D structure for N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine (DB08708)

10361208
  -OEChem-10051721263D

44 47  0     0  0  0  0  0  0999 V2000
    4.5652    2.9083   -0.1823 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.4100   -1.7500 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    2.6491   -1.4767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.0964    0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -0.9150    0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.9826   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -3.9709   -0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -3.2578   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.1948    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    2.0510   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.8912    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    2.5306   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    2.3712    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    3.2409   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -1.0893    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -2.3754   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -3.1975   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -3.3777   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -2.0730    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -1.0072    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.0723   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.9138    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.9569    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.1153    2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.0508    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    1.9589   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.0472    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    1.5127   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.9312    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    2.7583    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    1.2207    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    1.6767   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    3.2103   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250    2.9431    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    1.5138    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    4.1767   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    3.5123   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.2211    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -2.4610   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -4.3192   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -0.1402   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.6353    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.1885    3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    1.8453    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=CC(=C1)C1=NN=C2C=CC(NC3CCCCC3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

> <INCHI_KEY>
XYYDXQCAYXOGQT-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N5

> <MOLECULAR_WEIGHT>
361.3642

> <EXACT_MASS>
361.151430216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0844408430170644e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02002441918697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.4616458806666675

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.417967896289053

> <JCHEM_PKA_STRONGEST_BASIC>
1.5792825824699195

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
116.58659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-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 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine (DB08708)

Structure for N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine (DB08708)