A1BJH

3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid

Created:	2024-12-06
Last modified:	2025-01-01

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1 entries where A1BJH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of A1BJH

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Chemical Component Summary
Name	3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]carbamoyl]pyridine-2-carboxylic acid
Formula	C₁₅ H₁₁ Cl F N₃ O₄
Molecular Weight	351.717
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)c1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
SMILES	CACTVS	3.385	OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)c2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)C(=O)O)C(=O)NCC(=O)Nc2ccc(c(c2)Cl)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(nc1)C(=O)O)C(=O)NCC(=O)Nc2ccc(c(c2)Cl)F
InChI	InChI	1.06	InChI=1S/C15H11ClFN3O4/c16-10-6-8(3-4-11(10)17)20-12(21)7-19-14(22)9-2-1-5-18-13(9)15(23)24/h1-6H,7H2,(H,19,22)(H,20,21)(H,23,24)
InChIKey	InChI	1.06	SEYIPRFGSMAHNV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172639013

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