Structural Complex
Chemical ID: A1C5R
IUPAC Name: %{N}-(1-{(3%{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl}-4,6-difluoro-1%{H}-1,3-benzimidazol-2-yl)-5-fluoropyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1nc2ccccc2n1[C@@H]1CCCCNC1)c1cccnc1
InChI: InChI=1S/C19H21N5O/c25-18(14-6-5-11-20-12-14)23-19-22-16-8-1-2-9-17(16)24(19)15-7-3-4-10-21-13-15/h1-2,5-6,8-9,11-12,15,21H,3-4,7,10,13H2,(H,22,23,25)/t15-/m1/s1
InChI Key: ZUNYDBFTCJRMFZ-OAHLLOKOSA-N
Physiochemical Descriptor:
Formula: C25 H29 F3 N6 O2
Molecular weight: 502.532
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 %{N}-(1-{(3%{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl}-4,6-difluoro-1%{H}-1,3-benzimidazol-2-yl)-5-fluoropyridine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl]-4,6-bis(fluoranyl)benzimidazol-2-yl]-5-fluoranyl-pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CCCN(C)C)N1CCCCC(C1)n1c2cc(F)cc(F)c2nc1NC(=O)c1cc(F)cnc1
InChI InChI 1.06 InChI=1S/C25H29F3N6O2/c1-32(2)8-5-7-22(35)33-9-4-3-6-19(15-33)34-21-12-17(26)11-20(28)23(21)30-25(34)31-24(36)16-10-18(27)14-29-13-16/h10-14,19H,3-9,15H2,1-2H3,(H,30,31,36)/t19-/m1/s1
InChIKey InChI 1.06 PPJCFEAEIRAELI-LJQANCHMSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)CCCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cncc(F)c3)nc4c(F)cc(F)cc24
SMILES CACTVS 3.385 CN(C)CCCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cncc(F)c3)nc4c(F)cc(F)cc24
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN(C)CCCC(=O)N1CCCC[C@H](C1)n2c3cc(cc(c3nc2NC(=O)c4cc(cnc4)F)F)F
SMILES OpenEye OEToolkits 3.1.0.0 CN(C)CCCC(=O)N1CCCCC(C1)n2c3cc(cc(c3nc2NC(=O)c4cc(cnc4)F)F)F
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