Structural Complex
Chemical ID: A1J22
IUPAC Name: N-[2,6-bis(fluoranyl)-4-[8-[4-methoxy-1,2-dimethyl-6-(trifluoromethyl)benzimidazol-5-yl]indolizin-3-yl]carbonyl-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: C37 H38 F5 N5 O4
Molecular weight: 711.721
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 51
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2,6-bis(fluoranyl)-4-[8-[4-methoxy-1,2-dimethyl-6-(trifluoromethyl)benzimidazol-5-yl]indolizin-3-yl]carbonyl-phenyl]-4-[(4-methoxycyclohexyl)amino]butanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H38F5N5O4/c1-20-44-34-30(46(20)2)19-25(37(40,41)42)32(36(34)51-4)24-7-6-16-47-28(24)13-14-29(47)35(49)21-17-26(38)33(27(39)18-21)45-31(48)8-5-15-43-22-9-11-23(50-3)12-10-22/h6-7,13-14,16-19,22-23,43H,5,8-12,15H2,1-4H3,(H,45,48)/t22-,23-
InChIKey InChI 1.06 MHEQIYJIUQUECV-YHBQERECSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1CC[C@@H](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3ccc4n3cccc4c5c(OC)c6nc(C)n(C)c6cc5C(F)(F)F
SMILES CACTVS 3.385 CO[CH]1CC[CH](CC1)NCCCC(=O)Nc2c(F)cc(cc2F)C(=O)c3ccc4n3cccc4c5c(OC)c6nc(C)n(C)c6cc5C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1nc2c(n1C)cc(c(c2OC)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(n1C)cc(c(c2OC)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F)C(F)(F)F
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