
 CHEMBL393576

 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL393576

>  <PubChem CID>
24180646

>  <Formula>
C30H40Cl2FN5O2

>  <Molecular Weight>
592.581000

>  <IUPAC Name>
1-[(2R)-1-[4-[2-[(1S)-1-(2-aminoethylamino)-3-methylbutyl]-6-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)NCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)NCCN

>  <InChI Std. ID>
InChI=1S/C30H40Cl2FN5O2/c1-20(2)17-26(35-11-10-34)23-5-3-6-25(33)29(23)36-13-15-37(16-14-36)30(40)27(38-12-4-7-28(38)39)18-21-8-9-22(31)19-24(21)32/h3,5-6,8-9,19-20,26-27,35H,4,7,10-18,34H2,1-2H3/t26-,27+/m0/s1

>  <InChI Key>
CGANDSYNDFLFKG-RRPNLBNLSA-N

