
 CHEMBL3924976

 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3924976

>  <PubChem CID>
71736052

>  <Formula>
C29H33F2N3O2

>  <Molecular Weight>
493.599000

>  <IUPAC Name>
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,2-dimethylpropylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(C2C(OC(=O)C2(CC1(F)F)NCC(C)(C)C)C)C=CC3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <Isomeric SMILES>
C[C@H]1[C@@H]([C@@H]2[C@H](OC(=O)[C@@]2(CC1(F)F)NCC(C)(C)C)C)/C=C/C3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <InChI Std. ID>
InChI=1S/C29H33F2N3O2/c1-18-23(13-12-22-11-10-21(15-33-22)24-9-7-6-8-20(24)14-32)25-19(2)36-26(35)28(25,16-29(18,30)31)34-17-27(3,4)5/h6-13,15,18-19,23,25,34H,16-17H2,1-5H3/b13-12+/t18-,19+,23-,25-,28-/m0/s1

>  <InChI Key>
BSXLJZAECXQNKG-TYMWWQAPSA-N

