
 CHEMBL592940

 79 84  0  0  0  0  0  0  0  0999 V2000
    1.2619    5.3493   -3.0569 C   0  0  0  0  0
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   -7.0574    7.1688    6.1811 H   0  0  0  0  0
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   -6.1147    3.7785    9.6864 H   0  0  0  0  0
   -6.2231    3.4247    7.9671 H   0  0  0  0  0
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   -4.2285    4.7797    8.4119 H   0  0  0  0  0
    0.8266    7.4558    6.3588 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL592940

>  <PubChem CID>
46225515

>  <Formula>
C31H39F2N5O2

>  <Molecular Weight>
551.683000

>  <IUPAC Name>
[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-(4,4-difluorocyclohexyl)methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=NC=N1)C)C(=O)N2CC3CN(CC3C2)CCC4(CN(C4)C(=O)C5CCC(CC5)(F)F)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(C(=NC=N1)C)C(=O)N2C[C@H]3CN(C[C@H]3C2)CCC4(CN(C4)C(=O)C5CCC(CC5)(F)F)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C31H39F2N5O2/c1-21-27(22(2)35-20-34-21)29(40)37-16-24-14-36(15-25(24)17-37)13-12-30(26-6-4-3-5-7-26)18-38(19-30)28(39)23-8-10-31(32,33)11-9-23/h3-7,20,23-25H,8-19H2,1-2H3/t24-,25+

>  <InChI Key>
AHIWFLCAIXYEJK-PLQXJYEYSA-N

