
 CHEMBL177071

 86 90  0  0  0  0  0  0  0  0999 V2000
    4.9875    4.1684   -1.9921 C   0  0  0  0  0
    5.1072    2.7546   -1.4499 C   0  0  0  0  0
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   -6.0638   -1.6610    0.6730 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL177071

>  <PubChem CID>
44385583

>  <Formula>
C34H44F2N4O2

>  <Molecular Weight>
578.749000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1C(=CC(=N1)CC2=CC=CC=C2F)C3CCN(CC3)CC4CN(CC4C5=CC(=CC=C5)F)C(C(=O)O)C(C)(C)C

>  <Isomeric SMILES>
CCN1C(=CC(=N1)CC2=CC=CC=C2F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C34H44F2N4O2/c1-5-40-31(19-28(37-40)18-25-9-6-7-12-30(25)36)23-13-15-38(16-14-23)20-26-21-39(32(33(41)42)34(2,3)4)22-29(26)24-10-8-11-27(35)17-24/h6-12,17,19,23,26,29,32H,5,13-16,18,20-22H2,1-4H3,(H,41,42)/t26-,29+,32-/m0/s1

>  <InChI Key>
AMEANAGWRYNMDA-SBAONXBNSA-N

