
 CHEMBL415279

116122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415279

>  <PubChem CID>
25113693

>  <Formula>
C50H50F2N8O6

>  <Molecular Weight>
896.997000

>  <IUPAC Name>
ethyl 3-[[benzyl-[2-oxo-2-[4-(3-phenylprop-2-ynylcarbamoyl)piperidin-1-yl]ethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)N6CCC(CC6)C(=O)NCC#CC7=CC=CC=C7

>  <Isomeric SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)N6CCC(CC6)C(=O)NCC#CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C50H50F2N8O6/c1-3-53-49(65)55-38-22-20-36(21-23-38)45-43(60-47(63)40(48(64)66-4-2)31-59(50(60)56-45)30-39-41(51)18-11-19-42(39)52)32-57(29-35-15-9-6-10-16-35)33-44(61)58-27-24-37(25-28-58)46(62)54-26-12-17-34-13-7-5-8-14-34/h5-11,13-16,18-23,31,37H,3-4,24-30,32-33H2,1-2H3,(H,54,62)(H2,53,55,65)

>  <InChI Key>
BJZYOOMSBNWZAU-UHFFFAOYSA-N

