XWJ

N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide

Created:	2021-01-15
Last modified:	2021-06-30

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1 entries where XWJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	22

2D diagram of XWJ

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Chemical Component Summary
Name	N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(3-acetamido-4-methyl-phenyl)-3-(4-azanyl-2-methyl-phenyl)-1-methyl-indazole-5-carboxamide
Formula	C₂₅ H₂₅ N₅ O₂
Molecular Weight	427.498
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(NC(C)=O)cc(cc1)NC(=O)c4ccc2c(c(nn2C)c3ccc(cc3C)N)c4
SMILES	CACTVS	3.385	Cn1nc(c2ccc(N)cc2C)c3cc(ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)C)NC(=O)c2ccc3c(c2)c(nn3C)c4ccc(cc4C)N
Canonical SMILES	CACTVS	3.385	Cn1nc(c2ccc(N)cc2C)c3cc(ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)C)NC(=O)c2ccc3c(c2)c(nn3C)c4ccc(cc4C)N
InChI	InChI	1.03	InChI=1S/C25H25N5O2/c1-14-5-8-19(13-22(14)27-16(3)31)28-25(32)17-6-10-23-21(12-17)24(29-30(23)4)20-9-7-18(26)11-15(20)2/h5-13H,26H2,1-4H3,(H,27,31)(H,28,32)
InChIKey	InChI	1.03	VDECLLOCJJYNOL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155926646

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.