
 CHEMBL3704939

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.7671    2.1235   -2.0732 C   0  0  0  0  0
    2.3184    0.7548   -1.6264 C   0  0  0  0  0
    2.2194   -0.3168   -2.7626 C   0  0  0  0  0
    3.2650   -0.0630   -3.8626 C   0  0  0  0  0
    4.6627    0.0220   -3.2673 C   0  0  0  0  0
    4.7442    1.0773   -2.1732 C   0  0  0  0  0
    3.7205    0.8999   -1.1439 N   0  0  0  0  0
    4.0969    1.2084    0.1827 C   0  0  0  0  0
    5.2663    1.4647    0.4848 O   0  0  0  0  0
    3.0712    1.3583    1.2743 C   0  0  0  0  0
    3.3320    1.0374    2.6019 C   0  0  0  0  0
    2.4924    1.5756    3.5920 C   0  0  0  0  0
    1.4125    2.3754    3.2300 C   0  0  0  0  0
    1.1950    2.6254    1.8850 C   0  0  0  0  0
    2.0077    2.1426    0.9214 N   0  0  0  0  0
    0.0669    3.5078    1.4439 C   0  0  0  0  0
    4.3833    0.1834    2.9923 N   0  0  0  0  0
    4.8197    0.1512    4.2902 N   0  0  0  0  0
    5.7588   -0.7944    4.2499 C   0  0  0  0  0
    5.7933   -1.3717    2.9800 C   0  0  0  0  0
    4.8851   -0.7937    2.1911 N   0  0  0  0  0
    0.9059   -0.3624   -3.4218 N   0  0  0  0  0
   -0.0953   -1.1459   -2.8514 C   0  0  0  0  0
    0.1562   -1.8999   -1.7652 N   0  0  0  0  0
   -0.8130   -2.7386   -1.3241 C   0  0  0  0  0
   -2.0561   -2.8732   -1.9182 C   0  0  0  0  0
   -2.3138   -2.0774   -3.0338 C   0  0  0  0  0
   -1.3238   -1.2141   -3.5040 C   0  0  0  0  0
   -3.0640   -3.8476   -1.3980 C   0  0  0  0  0
   -4.2301   -3.2463   -1.0327 F   0  0  0  0  0
   -3.4057   -4.7877   -2.3226 F   0  0  0  0  0
   -2.6436   -4.5394   -0.3030 F   0  0  0  0  0
    2.0583    2.9312   -1.3964 H   0  0  0  0  0
    0.6729    2.1040   -2.1135 H   0  0  0  0  0
    2.1347    2.4115   -3.0625 H   0  0  0  0  0
    1.7067    0.3966   -0.7920 H   0  0  0  0  0
    2.4689   -1.2969   -2.3324 H   0  0  0  0  0
    3.2326   -0.8744   -4.6007 H   0  0  0  0  0
    3.0381    0.8574   -4.4147 H   0  0  0  0  0
    4.9375   -0.9553   -2.8521 H   0  0  0  0  0
    5.3869    0.2517   -4.0569 H   0  0  0  0  0
    5.7486    1.0541   -1.7384 H   0  0  0  0  0
    4.6069    2.0788   -2.5986 H   0  0  0  0  0
    2.6603    1.3653    4.6472 H   0  0  0  0  0
    0.7591    2.7914    3.9900 H   0  0  0  0  0
   -0.0039    3.5290    0.3512 H   0  0  0  0  0
    0.2333    4.5310    1.7940 H   0  0  0  0  0
   -0.8830    3.1387    1.8398 H   0  0  0  0  0
    6.3424   -1.0190    5.1327 H   0  0  0  0  0
    6.4083   -2.1769    2.6036 H   0  0  0  0  0
    0.5534    0.5436   -3.7097 H   0  0  0  0  0
   -0.5320   -3.3263   -0.4524 H   0  0  0  0  0
   -3.2671   -2.1404   -3.5529 H   0  0  0  0  0
   -1.5047   -0.6233   -4.3964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704939

>  <PubChem CID>
86271015

>  <Formula>
C21H22F3N7O

>  <Molecular Weight>
445.450000

>  <IUPAC Name>
[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=CC(=N2)C)N3N=CC=N3)NC4=NC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=CC(=N2)C)N3N=CC=N3)NC4=NC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F3N7O/c1-13-5-7-17(31-26-9-10-27-31)19(28-13)20(32)30-11-3-4-16(14(30)2)29-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,16H,3-4,11H2,1-2H3,(H,25,29)/t14-,16+/m0/s1

>  <InChI Key>
DLKBIPTYSSGNMW-GOEBONIOSA-N

