6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C24H19F3N6O — CID 171752846

About 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752846) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 171752846
• Molecular Formula: C24H19F3N6O
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.16
• IUPAC Name: 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: [C-]#[N+]c1cc(C(F)(F)F)c2cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)n2c1
• InChI: InChI=1S/C24H19F3N6O/c1-28-16-9-18(24(25,26)27)19-11-32(21(34)33(19)10-16)17-5-3-4-15(8-17)23(12-22(13-23)6-7-22)20-30-29-14-31(20)2/h3-5,8-11,14H,6-7,12-13H2,2H3
• InChIKey: QNMZVKHHGVBZOT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 61.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752846) is 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is [C-]#[N+]c1cc(C(F)(F)F)c2cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)n2c1.

What is the InChIKey of 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is QNMZVKHHGVBZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-28-16-9-18(24(25,26)27)19-11-32(21(34)33(19)10-16)17-5-3-4-15(8-17)23(12-22(13-23)6-7-22)20-30-29-14-31(20)2/h3-5,8-11,14H,6-7,12-13H2,2H3.

What are the key properties of 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 464.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).