
 CHEMBL540930

 71 75  0  0  0  0  0  0  0  0999 V2000
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    6.1060    1.4507    4.9179 H   0  0  0  0  0
    1.8878    3.6649    4.0320 H   0  0  0  0  0
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL540930

>  <PubChem CID>
11599973

>  <Formula>
C31H29ClF4N4O2

>  <Molecular Weight>
601.043000

>  <IUPAC Name>
N-[(5-chloro-6-oxo-1H-pyridin-3-yl)-(4-fluorophenyl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1CC(=O)NC(C2=CC=C(C=C2)F)C3=CNC(=O)C(=C3)Cl)CC4=CN(C=C4)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1CC(=O)NC(C2=CC=C(C=C2)F)C3=CNC(=O)C(=C3)Cl)CC4=CN(C=C4)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H29ClF4N4O2/c32-27-16-23(17-37-30(27)42)29(22-1-5-25(33)6-2-22)38-28(41)15-20-9-12-39(13-10-20)18-21-11-14-40(19-21)26-7-3-24(4-8-26)31(34,35)36/h1-8,11,14,16-17,19-20,29H,9-10,12-13,15,18H2,(H,37,42)(H,38,41)

>  <InChI Key>
ACHAGBFZZOHGJZ-UHFFFAOYSA-N

