6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C23H18F5N5O3 — CID 171753778

About 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753778) has the molecular formula C23H18F5N5O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 171753778
• Molecular Formula: C23H18F5N5O3
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.13
• IUPAC Name: 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: CC(=O)c1cc(C(F)(F)F)c2cn(-c3cccc(C4(Cc5nncn5C(F)F)COC4)c3)c(=O)n2c1
• InChI: InChI=1S/C23H18F5N5O3/c1-13(34)14-5-17(23(26,27)28)18-9-31(21(35)32(18)8-14)16-4-2-3-15(6-16)22(10-36-11-22)7-19-30-29-12-33(19)20(24)25/h2-6,8-9,12,20H,7,10-11H2,1H3
• InChIKey: ZFVDFRQCPCKKJK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753778) is 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

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

The canonical SMILES for 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC(=O)c1cc(C(F)(F)F)c2cn(-c3cccc(C4(Cc5nncn5C(F)F)COC4)c3)c(=O)n2c1.

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

The InChIKey is ZFVDFRQCPCKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3/c1-13(34)14-5-17(23(26,27)28)18-9-31(21(35)32(18)8-14)16-4-2-3-15(6-16)22(10-36-11-22)7-19-30-29-12-33(19)20(24)25/h2-6,8-9,12,20H,7,10-11H2,1H3.

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

6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 507.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).