WHQ

(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide

Created:	2022-09-09
Last modified:	2023-09-20

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2 entries where WHQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	21

2D diagram of WHQ

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Chemical Component Summary
Name	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-(methoxymethyl)indazol-1-yl]-~{N}-methyl-thiophene-2-carboxamide
Formula	C₂₁ H₁₈ Cl F N₄ O₂ S
Molecular Weight	444.91
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
SMILES	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC
Canonical SMILES	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC
InChI	InChI	1.06	InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
InChIKey	InChI	1.06	XALTXWZZGJPUEJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156165213

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.