A1IHO

1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

Created:	2024-07-09
Last modified:	2025-02-26

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1 entries where A1IHO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	12

2D diagram of A1IHO

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Chemical Component Summary
Name	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
Systematic Name (OpenEye OEToolkits)	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
Formula	C₂₁ H₂₁ F₅ N₄ O₂
Molecular Weight	456.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F
InChI	InChI	1.06	InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
InChIKey	InChI	1.06	AQDBIXQGLAUSIM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162778515

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.