
 CHEMBL196494

 56 58  0  0  0  0  0  0  0  0999 V2000
    8.7601    1.5349   -0.4195 C   0  0  0  0  0
    8.0461    0.3252    0.1237 C   0  0  0  0  0
    7.7120   -0.8014   -0.6690 C   0  0  0  0  0
    7.0158   -1.8755   -0.0494 C   0  0  0  0  0
    6.7124   -1.8429    1.2723 N   0  0  0  0  0
    7.0333   -0.7553    1.9948 C   0  0  0  0  0
    7.6922    0.3361    1.4755 C   0  0  0  0  0
    6.7052   -3.0564   -0.7521 N   0  0  0  0  0
    5.8981   -4.0278   -0.0144 C   0  0  0  0  0
    5.0139   -4.8541   -0.9309 C   0  0  0  0  0
    5.4777   -5.4115   -2.1248 C   0  0  0  0  0
    4.6141   -6.1513   -2.9475 C   0  0  0  0  0
    3.2580   -6.3525   -2.6162 C   0  0  0  0  0
    2.8167   -5.8089   -1.4016 C   0  0  0  0  0
    3.6822   -5.0953   -0.5641 C   0  0  0  0  0
    2.3275   -7.0381   -3.5528 C   0  0  0  0  0
    2.4002   -6.6938   -4.9248 C   0  0  0  0  0
    1.5253   -7.2214   -5.8798 C   0  0  0  0  0
    0.5322   -8.1080   -5.4931 C   0  0  0  0  0
    0.4236   -8.4692   -4.1535 C   0  0  0  0  0
    1.3126   -7.9554   -3.1852 C   0  0  0  0  0
    1.0505   -8.4367   -1.8003 C   0  0  0  0  0
   -0.1054   -8.5149   -1.3927 O   0  0  0  0  0
    2.1410   -8.8217   -1.0560 N   0  0  0  0  0
    1.9861   -9.2852    0.2992 C   0  0  0  0  0
    8.1405   -0.7720   -2.0294 N   0  0  0  0  0
    7.5188   -1.3687   -3.1113 C   0  0  0  0  0
    6.4427   -1.9456   -3.0696 O   0  0  0  0  0
    8.2133   -1.0814   -4.4135 C   0  0  0  0  0
    8.1138   -2.2634   -5.3334 C   0  0  0  0  0
    8.6748   -1.9380   -6.5274 F   0  0  0  0  0
    8.8061   -3.3194   -4.8545 F   0  0  0  0  0
    6.8536   -2.6537   -5.5932 F   0  0  0  0  0
    9.8337    1.3368   -0.4923 H   0  0  0  0  0
    8.6133    2.4065    0.2280 H   0  0  0  0  0
    8.3703    1.8168   -1.4030 H   0  0  0  0  0
    6.7332   -0.7884    3.0380 H   0  0  0  0  0
    7.9158    1.1824    2.1169 H   0  0  0  0  0
    6.2467   -2.7760   -1.6264 H   0  0  0  0  0
    5.2312   -3.5358    0.7041 H   0  0  0  0  0
    6.5556   -4.7035    0.5453 H   0  0  0  0  0
    6.5072   -5.2493   -2.4396 H   0  0  0  0  0
    5.0175   -6.5482   -3.8779 H   0  0  0  0  0
    1.7795   -5.9153   -1.0887 H   0  0  0  0  0
    3.2917   -4.7025    0.3729 H   0  0  0  0  0
    3.1343   -5.9638   -5.2656 H   0  0  0  0  0
    1.6121   -6.9173   -6.9201 H   0  0  0  0  0
   -0.1643   -8.5074   -6.2256 H   0  0  0  0  0
   -0.3679   -9.1551   -3.8531 H   0  0  0  0  0
    3.0661   -8.7859   -1.4668 H   0  0  0  0  0
    2.9470   -9.2014    0.8111 H   0  0  0  0  0
    1.6627  -10.3294    0.2805 H   0  0  0  0  0
    1.2352   -8.6847    0.8221 H   0  0  0  0  0
    8.8627   -0.0986   -2.2415 H   0  0  0  0  0
    9.2674   -0.8366   -4.2466 H   0  0  0  0  0
    7.7334   -0.2046   -4.8613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196494

>  <PubChem CID>
44402076

>  <Formula>
C24H23F3N4O2

>  <Molecular Weight>
456.469000

>  <IUPAC Name>
N-methyl-2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)pyridin-2-yl]amino]methyl]phenyl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)NC)NC(=O)CC(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)NC)NC(=O)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H23F3N4O2/c1-15-11-12-29-22(21(15)31-20(32)13-24(25,26)27)30-14-16-7-9-17(10-8-16)18-5-3-4-6-19(18)23(33)28-2/h3-12H,13-14H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)

>  <InChI Key>
CBZLVCMFXUKNPK-UHFFFAOYSA-N

