
 CHEMBL3219780

 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3219780

>  <PubChem CID>
90666578

>  <Formula>
C29H42F2N6O

>  <Molecular Weight>
528.693000

>  <IUPAC Name>
N-[(1S)-1-(4-aminophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=C(C=C4)N)NC(=O)C5CCC(CC5)(F)F)C(C)C

>  <Isomeric SMILES>
CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=C(C=C4)N)NC(=O)C5CCC(CC5)(F)F)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H42F2N6O/c1-18(2)27-35-34-19(3)37(27)25-16-23-8-9-24(17-25)36(23)15-12-26(20-4-6-22(32)7-5-20)33-28(38)21-10-13-29(30,31)14-11-21/h4-7,18,21,23-26H,8-17,32H2,1-3H3,(H,33,38)/t23?,24?,25?,26-/m0/s1

>  <InChI Key>
FURIEPCHQHZWDN-ILVMPNSOSA-N

