
 CHEMBL403967

 89 92  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL403967

>  <PubChem CID>
44456027

>  <Formula>
C33H47ClFN5O2

>  <Molecular Weight>
600.220000

>  <IUPAC Name>
N-[(1S)-1-[2-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)C3CN(CC3C4=CC=C(C=C4)Cl)C(C)C)NC(=O)CCN(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)Cl)C(C)C)NC(=O)CCN(C)C

>  <InChI Std. ID>
InChI=1S/C33H47ClFN5O2/c1-22(2)31(36-30(41)14-15-37(5)6)26-8-7-9-29(35)32(26)38-16-18-39(19-17-38)33(42)28-21-40(23(3)4)20-27(28)24-10-12-25(34)13-11-24/h7-13,22-23,27-28,31H,14-21H2,1-6H3,(H,36,41)/t27-,28+,31-/m0/s1

>  <InChI Key>
ADDYZXQTBNTXEL-QXIHQKPUSA-N

