A1CN5

6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine

Created:	2025-08-21
Last modified:	2025-09-10

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3 entries where A1CN5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of A1CN5

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Chemical Component Summary
Name	6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[5-[2-(azetidin-1-yl)ethyl]-2,3-bis(fluoranyl)phenoxy]methyl]-4-methyl-pyridin-2-amine
Formula	C₁₈ H₂₁ F₂ N₃ O
Molecular Weight	333.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCC2)cc(F)c1F
SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3
InChI	InChI	1.06	InChI=1S/C18H21F2N3O/c1-12-7-14(22-17(21)8-12)11-24-16-10-13(9-15(19)18(16)20)3-6-23-4-2-5-23/h7-10H,2-6,11H2,1H3,(H2,21,22)
InChIKey	InChI	1.06	KHLLKNKFIJEKJT-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.