A1AB1

N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide

Created:	2024-01-05
Last modified:	2025-04-02

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1 entries where A1AB1 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	23

2D diagram of A1AB1

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Chemical Component Summary
Name	N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3,5-bis(fluoranyl)-4-[6-(2-hydroxyethyloxy)-7-methoxy-quinolin-4-yl]oxy-phenyl]-4-methoxy-pyridine-3-carboxamide
Formula	C₂₅ H₂₁ F₂ N₃ O₆
Molecular Weight	497.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1)c1cnccc1OC
SMILES	CACTVS	3.385	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO
SMILES	OpenEye OEToolkits	2.0.7	COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F
Canonical SMILES	CACTVS	3.385	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F
InChI	InChI	1.06	InChI=1S/C25H21F2N3O6/c1-33-20-3-5-28-13-16(20)25(32)30-14-9-17(26)24(18(27)10-14)36-21-4-6-29-19-12-22(34-2)23(11-15(19)21)35-8-7-31/h3-6,9-13,31H,7-8H2,1-2H3,(H,30,32)
InChIKey	InChI	1.06	RKCHWRYEFHSLOC-UHFFFAOYSA-N

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