2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde

C22H18F3N5O3 — CID 166078792

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (PubChem CID 166078792) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
• PubChem CID: 166078792
• Molecular Formula: C22H18F3N5O3
• Molecular Weight: 457.41 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
• SMILES: Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C=O)cn4c3=O)c2)COC1
• InChI: InChI=1S/C22H18F3N5O3/c1-28-13-26-27-19(28)7-21(11-33-12-21)15-3-2-4-16(6-15)29-9-18-17(22(23,24)25)5-14(10-31)8-30(18)20(29)32/h2-6,8-10,13H,7,11-12H2,1H3
• InChIKey: KNRNFKFBIIIUGK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.41
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (CID 166078792) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.

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

The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C=O)cn4c3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde?

The InChIKey is KNRNFKFBIIIUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-28-13-26-27-19(28)7-21(11-33-12-21)15-3-2-4-16(6-15)29-9-18-17(22(23,24)25)5-14(10-31)8-30(18)20(29)32/h2-6,8-10,13H,7,11-12H2,1H3.

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

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde has a molecular weight of 457.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 166078792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).