Structural Complex
Chemical ID: A1J23
IUPAC Name: N-[4-[8-[1,2-dimethyl-6-(trifluoromethyl)benzimidazol-5-yl]indolizin-3-yl]carbonyl-2,6-bis(fluoranyl)phenyl]-4-[(4-methoxycyclohexyl)amino]butanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCNC1CCCCC1)Nc1ccc(C(=O)c2ccc3c(-c4ccc5[nH]cnc5c4)cccn23)cc1
InChI: InChI=1S/C32H33N5O2/c38-31(9-4-18-33-24-6-2-1-3-7-24)36-25-13-10-22(11-14-25)32(39)30-17-16-29-26(8-5-19-37(29)30)23-12-15-27-28(20-23)35-21-34-27/h5,8,10-17,19-21,24,33H,1-4,6-7,9,18H2,(H,34,35)(H,36,38)
InChI Key: RPDWIKVPVMWLEO-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C36 H36 F5 N5 O3
Molecular weight: 681.695
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 49
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[8-[1,2-dimethyl-6-(trifluoromethyl)benzimidazol-5-yl]indolizin-3-yl]carbonyl-2,6-bis(fluoranyl)phenyl]-4-[(4-methoxycyclohexyl)amino]butanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C36H36F5N5O3/c1-20-43-29-18-25(26(36(39,40)41)19-32(29)45(20)2)24-6-5-15-46-30(24)12-13-31(46)35(48)21-16-27(37)34(28(38)17-21)44-33(47)7-4-14-42-22-8-10-23(49-3)11-9-22/h5-6,12-13,15-19,22-23,42H,4,7-11,14H2,1-3H3,(H,44,47)/t22-,23-
InChIKey InChI 1.06 MEHXOCAOHCFMPM-YHBQERECSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1CC[C@@H](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3ccc4n3cccc4c5cc6nc(C)n(C)c6cc5C(F)(F)F
SMILES CACTVS 3.385 CO[CH]1CC[CH](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3ccc4n3cccc4c5cc6nc(C)n(C)c6cc5C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1nc2cc(c(cc2n1C)C(F)(F)F)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2cc(c(cc2n1C)C(F)(F)F)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F
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