
 CHEMBL481001

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL481001

>  <PubChem CID>
44570567

>  <Formula>
C30H36FN5O

>  <Molecular Weight>
501.650000

>  <IUPAC Name>
[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]pyridin-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CN=C(C=C2)C3=CC=CC=C3C(=O)N4CCC(CC4)NC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CN=C(C=C2)C3=CC=CC=C3C(=O)N4CCC(CC4)NC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-7-12-29(32-17-23)27-5-3-4-6-28(27)30(37)36-15-13-26(14-16-36)34-25-10-8-24(31)9-11-25/h3-12,17,21-22,26,33-34H,13-16,18-20H2,1-2H3/t21-,22+

>  <InChI Key>
CEXBQWBYMNLJFT-SZPZYZBQSA-N

