XWP

N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide

Created:2021-01-17
Last modified:  2021-06-30

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count75
Aromatic Bond Count28
2D diagram of XWP
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Chemical Component Summary

NameN~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)~{N}1-[5-[[3-(4-azanyl-2-methyl-phenyl)-1-methyl-indazol-5-yl]carbonylamino]-2-methyl-phenyl]-~{N}4-methyl-benzene-1,4-dicarboxamide
FormulaC32 H30 N6 O3
Molecular Weight546.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(c1ccc(cc1)C(Nc2cc(ccc2C)NC(c5ccc4c(c(c3ccc(cc3C)N)nn4C)c5)=O)=O)=O
SMILESCACTVS3.385CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N
Canonical SMILESCACTVS3.385 CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N
InChIInChI1.03 InChI=1S/C32H30N6O3/c1-18-5-12-24(17-27(18)36-31(40)21-8-6-20(7-9-21)30(39)34-3)35-32(41)22-10-14-28-26(16-22)29(37-38(28)4)25-13-11-23(33)15-19(25)2/h5-17H,33H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)
InChIKeyInChI1.03 QMIQDDJVGIKUJA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155926647