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

C25H22F5N5O3 — CID 167186710

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

2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186710) has the molecular formula C25H22F5N5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 167186710
• Molecular Formula: C25H22F5N5O3
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: C=C(OCC)c1cc(C(F)(F)F)c2cn(-c3cccc(C4(Cc5nncn5C(F)F)COC4)c3)c(=O)n2c1
• InChI: InChI=1S/C25H22F5N5O3/c1-3-38-15(2)16-7-19(25(28,29)30)20-11-33(23(36)34(20)10-16)18-6-4-5-17(8-18)24(12-37-13-24)9-21-32-31-14-35(21)22(26)27/h4-8,10-11,14,22H,2-3,9,12-13H2,1H3
• InChIKey: OCUJVWYQQXBYPK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 75.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186710) is 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

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

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

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

The InChIKey is OCUJVWYQQXBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3/c1-3-38-15(2)16-7-19(25(28,29)30)20-11-33(23(36)34(20)10-16)18-6-4-5-17(8-18)24(12-37-13-24)9-21-32-31-14-35(21)22(26)27/h4-8,10-11,14,22H,2-3,9,12-13H2,1H3.

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

2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 535.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-(1-ethoxyethenyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).