
 CHEMBL1784235

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.4075    4.8928    5.4649 C   0  0  0  0  0
    3.0707    3.6276    4.9542 C   0  0  0  0  0
    3.8868    3.9299    3.8112 O   0  0  0  0  0
    3.2546    3.9169    2.6137 C   0  0  0  0  0
    2.0829    3.6653    2.4107 O   0  0  0  0  0
    4.2125    4.3076    1.5588 C   0  0  0  0  0
    3.8201    5.0269    0.4406 C   0  0  0  0  0
    4.7386    5.4042   -0.5090 N   0  0  0  0  0
    6.0561    5.0872   -0.4133 C   0  0  0  0  0
    6.4783    4.2941    0.6604 C   0  0  0  0  0
    5.5545    3.9284    1.6542 C   0  0  0  0  0
    7.8061    3.7776    0.7937 C   0  0  0  0  0
    8.8768    3.3592    0.9621 N   0  0  0  0  0
    6.9006    5.5491   -1.4455 N   0  0  0  0  0
    8.1091    6.2986   -0.9966 C   0  0  0  0  0
    8.9839    6.6983   -2.2048 C   0  0  0  0  0
    8.1990    7.5054   -3.1404 N   0  0  0  0  0
    7.0535    6.7559   -3.6608 C   0  0  0  0  0
    6.1357    6.2920   -2.5089 C   0  0  0  0  0
    8.0107    8.8737   -2.9354 C   0  0  0  0  0
    6.9853    9.4631   -3.2631 O   0  0  0  0  0
    9.0577    9.4890   -2.2862 N   0  0  0  0  0
    9.0064   10.8564   -1.8539 C   0  0  0  0  0
    7.9803   11.3327   -0.8677 C   0  0  0  0  0
    9.4149   11.1833   -0.4290 C   0  0  0  0  0
   10.1988   12.4214   -0.0669 C   0  0  0  0  0
   11.2236   12.9349   -0.8774 C   0  0  0  0  0
   11.9512   14.0684   -0.5008 C   0  0  0  0  0
   11.6761   14.7064    0.7053 C   0  0  0  0  0
   10.6732   14.2128    1.5329 C   0  0  0  0  0
    9.9453   13.0845    1.1474 C   0  0  0  0  0
    2.3727    5.4433    0.2192 C   0  0  0  0  0
    1.8353    6.0980    1.2874 F   0  0  0  0  0
    2.2243    6.3070   -0.8310 F   0  0  0  0  0
    1.5485    4.3982   -0.0683 F   0  0  0  0  0
    1.8425    4.6935    6.3798 H   0  0  0  0  0
    1.7253    5.3071    4.7157 H   0  0  0  0  0
    3.1576    5.6631    5.6727 H   0  0  0  0  0
    2.3325    2.8511    4.7235 H   0  0  0  0  0
    3.7361    3.2231    5.7240 H   0  0  0  0  0
    5.8892    3.3243    2.4982 H   0  0  0  0  0
    8.7476    5.7062   -0.3427 H   0  0  0  0  0
    7.8008    7.1949   -0.4434 H   0  0  0  0  0
    9.8752    7.2268   -1.8584 H   0  0  0  0  0
    9.3240    5.8043   -2.7423 H   0  0  0  0  0
    6.4864    7.3649   -4.3734 H   0  0  0  0  0
    7.4445    5.8879   -4.2047 H   0  0  0  0  0
    5.6549    7.1760   -2.0681 H   0  0  0  0  0
    5.3605    5.6450   -2.9384 H   0  0  0  0  0
    9.9702    9.1383   -2.5442 H   0  0  0  0  0
    9.2634   11.5547   -2.6457 H   0  0  0  0  0
    7.2515   10.6197   -0.5013 H   0  0  0  0  0
    7.5756   12.3273   -1.0217 H   0  0  0  0  0
    9.6194   10.3257    0.2103 H   0  0  0  0  0
   11.4653   12.4481   -1.8190 H   0  0  0  0  0
   12.7351   14.4498   -1.1499 H   0  0  0  0  0
   12.2435   15.5849    1.0007 H   0  0  0  0  0
   10.4561   14.7016    2.4789 H   0  0  0  0  0
    9.1665   12.7088    1.8085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 41  1  0  0  0
 12 13  3  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784235

>  <PubChem CID>
54581027

>  <Formula>
C24H24F3N5O3

>  <Molecular Weight>
487.483000

>  <IUPAC Name>
ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NC3CC3C4=CC=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)N[C@@H]3C[C@H]3C4=CC=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H24F3N5O3/c1-2-35-22(33)18-12-16(14-28)21(30-20(18)24(25,26)27)31-8-10-32(11-9-31)23(34)29-19-13-17(19)15-6-4-3-5-7-15/h3-7,12,17,19H,2,8-11,13H2,1H3,(H,29,34)/t17-,19+/m0/s1

>  <InChI Key>
BFBMMUGOJSXXME-PKOBYXMFSA-N

