
 CHEMBL175348

 90 94  0  0  0  0  0  0  0  0999 V2000
    2.8095    1.0391    3.7306 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175348

>  <PubChem CID>
516201

>  <Formula>
C35H46F2N4O3

>  <Molecular Weight>
608.775000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluorophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OCC)F)C3CCN(CC3)CC4CN(CC4C5=CC(=CC=C5)F)C(C(C)C)C(=O)O

>  <Isomeric SMILES>
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OCC)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1

>  <InChI Key>
AZCPMEMQWSWETI-PEMZAYNASA-N

