3D structure for N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE (DB08221)

16040281
  -OEChem-10051721163D

51 54  0     0  0  0  0  0  0999 V2000
    6.6179    3.0475   -0.4463 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    3.1301   -0.6892 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    2.6758    1.2579 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -3.1746    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.5453    0.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.2773    0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.3907    1.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    0.4478   -0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -0.2536   -2.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.4212    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -2.7698    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -1.7823    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -0.9237    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -3.6208    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -3.1233    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    0.8318    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    1.5518    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -3.3300    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -1.1642   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -1.9651   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    0.1994   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.9664   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.9338   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    2.9116    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -1.7609   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    0.3699   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -0.9938   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    3.5118    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    2.7147    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    2.4243   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.8678   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    0.2562   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464   -0.1257   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.1217    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.0162    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -4.6743    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.8440    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -0.2941   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -4.3782    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -2.7773    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -3.2887    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    0.6918    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    3.5182    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -2.8206   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    0.9505   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -1.4580   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    4.5700    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    3.1344    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    1.2634   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743    0.1555   -3.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653   -0.5267   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  2  0  0  0  0
  8 23  2  0  0  0  0
  8 33  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08221

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

> <INCHI_KEY>
NESXBRNDMQUVNG-UHFFFAOYSA-N

> <FORMULA>
C24H18F3N5O

> <MOLECULAR_WEIGHT>
449.4278

> <EXACT_MASS>
449.146344838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007372139687670126

> <JCHEM_AVERAGE_POLARIZABILITY>
43.958095716672354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.382676698666668

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.865390828921848

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.059304795021129

> <JCHEM_PKA_STRONGEST_BASIC>
4.868622797963066

> <JCHEM_POLAR_SURFACE_AREA>
79.80000000000001

> <JCHEM_REFRACTIVITY>
120.67770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 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 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE (DB08221)

Structure for N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE (DB08221)