WHE

(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide

Created:	2022-09-09
Last modified:	2025-01-15

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	21

2D diagram of WHE

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Chemical Component Summary
Name	(4P)-4-{6-[(azetidin-1-yl)methyl]-5-(2-chloro-6-fluoroanilino)-1H-indazol-1-yl}-N-methylthiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[6-(azetidin-1-ylmethyl)-5-[(2-chloranyl-6-fluoranyl-phenyl)amino]indazol-1-yl]-~{N}-methyl-thiophene-2-carboxamide
Formula	C₂₃ H₂₁ Cl F N₅ O S
Molecular Weight	469.962
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1CN1CCC1
SMILES	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(CN5CCC5)cc23
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5CCC5
Canonical SMILES	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(CN5CCC5)cc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)CN5CCC5
InChI	InChI	1.06	InChI=1S/C23H21ClFN5OS/c1-26-23(31)21-10-16(13-32-21)30-20-9-15(12-29-6-3-7-29)19(8-14(20)11-27-30)28-22-17(24)4-2-5-18(22)25/h2,4-5,8-11,13,28H,3,6-7,12H2,1H3,(H,26,31)
InChIKey	InChI	1.06	AJPANELCEAKRHE-UHFFFAOYSA-N

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.