ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile

C22H23BFN7O — CID 172601445

About ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile

ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile (PubChem CID 172601445) has the molecular formula C22H23BFN7O and a molecular weight of 431.28 g/mol. Its IUPAC name is ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

• Compound Name: ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile
• PubChem CID: 172601445
• Molecular Formula: C22H23BFN7O
• Molecular Weight: 431.28 g/mol
• Exact Mass: 431.20
• IUPAC Name: ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile
• SMILES: CC.Cc1cn2cc(-c3nc(=O)n4cc(N5CCB(C#N)CC5)ccc4n3)cc(F)c2n1
• InChI: InChI=1S/C20H17BFN7O.C2H6/c1-13-9-28-10-14(8-16(22)19(28)24-13)18-25-17-3-2-15(11-29(17)20(30)26-18)27-6-4-21(12-23)5-7-27;1-2/h2-3,8-11H,4-7H2,1H3;1-2H3
• InChIKey: RSNUFBGOIOILQQ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 91.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.28
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile?

The IUPAC name of ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile (CID 172601445) is ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile.

What is the SMILES notation for ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile?

The canonical SMILES for ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile is CC.Cc1cn2cc(-c3nc(=O)n4cc(N5CCB(C#N)CC5)ccc4n3)cc(F)c2n1.

What is the InChIKey of ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile?

The InChIKey is RSNUFBGOIOILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BFN7O.C2H6/c1-13-9-28-10-14(8-16(22)19(28)24-13)18-25-17-3-2-15(11-29(17)20(30)26-18)27-6-4-21(12-23)5-7-27;1-2/h2-3,8-11H,4-7H2,1H3;1-2H3.

What are the key properties of ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile?

ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 431.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 172601445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).