
 CHEMBL170717

 81 86  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170717

>  <PubChem CID>
516350

>  <Formula>
C33H39Cl2FN4O2

>  <Molecular Weight>
613.599000

>  <IUPAC Name>
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C(C(=O)O)N2CC(C(C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=CC(=NN5)C6=C(C=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=CC(=NN5)C6=C(C=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C33H39Cl2FN4O2/c34-25-9-10-27(29(35)16-25)31-17-30(37-38-31)21-11-13-39(14-12-21)18-24-19-40(20-28(24)23-7-4-8-26(36)15-23)32(33(41)42)22-5-2-1-3-6-22/h4,7-10,15-17,21-22,24,28,32H,1-3,5-6,11-14,18-20H2,(H,37,38)(H,41,42)/t24-,28+,32+/m0/s1

>  <InChI Key>
AXEFQHJHLHVSPB-RZBJZMOUSA-N

