A1CN9

6-({5-[2-(4,4-difluoropiperidin-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 A1CN9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	12

2D diagram of A1CN9

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Chemical Component Summary
Name	6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[5-[2-[4,4-bis(fluoranyl)piperidin-1-yl]ethyl]-2,3-bis(fluoranyl)phenoxy]methyl]-4-methyl-pyridin-2-amine
Formula	C₂₀ H₂₃ F₄ N₃ O
Molecular Weight	397.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCC(F)(F)CC2)cc(F)c1F
SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC(F)(F)CC3)cc(F)c2F)c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)(F)F
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc(COc2cc(CCN3CCC(F)(F)CC3)cc(F)c2F)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)(F)F
InChI	InChI	1.06	InChI=1S/C20H23F4N3O/c1-13-8-15(26-18(25)9-13)12-28-17-11-14(10-16(21)19(17)22)2-5-27-6-3-20(23,24)4-7-27/h8-11H,2-7,12H2,1H3,(H2,25,26)
InChIKey	InChI	1.06	SCIIYAFRXFMLOP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	176515343

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.