
 CHEMBL172944

 93 99  0  0  0  0  0  0  0  0999 V2000
    5.9954    0.3535   -2.5336 C   0  0  0  0  0
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   -0.5292   -2.7903   -4.6836 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172944

>  <PubChem CID>
516349

>  <Formula>
C39H47FN4O2

>  <Molecular Weight>
622.829000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C(=CC(=N1)C2=CC=CC3=CC=CC=C32)C4CCN(CC4)CC5CN(CC5C6=CC(=CC=C6)F)C(C7CCCCC7)C(=O)O

>  <Isomeric SMILES>
CCN1C(=CC(=N1)C2=CC=CC3=CC=CC=C32)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C7CCCCC7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C39H47FN4O2/c1-2-44-37(23-36(41-44)34-17-9-13-27-10-6-7-16-33(27)34)28-18-20-42(21-19-28)24-31-25-43(26-35(31)30-14-8-15-32(40)22-30)38(39(45)46)29-11-4-3-5-12-29/h6-10,13-17,22-23,28-29,31,35,38H,2-5,11-12,18-21,24-26H2,1H3,(H,45,46)/t31-,35+,38+/m0/s1

>  <InChI Key>
ABERAISYKNNXRL-PHYCXYHLSA-N

