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

C23H20F3N5O2 — CID 166078781

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

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (PubChem CID 166078781) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
• PubChem CID: 166078781
• Molecular Formula: C23H20F3N5O2
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.16
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
• SMILES: Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(C=O)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C23H20F3N5O2/c1-29-13-27-28-21(29)20(15-4-2-5-15)16-6-3-7-17(9-16)30-11-19-18(23(24,25)26)8-14(12-32)10-31(19)22(30)33/h3,6-13,15,20H,2,4-5H2,1H3/t20-/m1/s1
• InChIKey: APLZCQBQLGEPMV-HXUWFJFHSA-N
• XLogP: 3.98
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (CID 166078781) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.

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

The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(C=O)cn3c2=O)c1)C1CCC1.

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

The InChIKey is APLZCQBQLGEPMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-29-13-27-28-21(29)20(15-4-2-5-15)16-6-3-7-17(9-16)30-11-19-18(23(24,25)26)8-14(12-32)10-31(19)22(30)33/h3,6-13,15,20H,2,4-5H2,1H3/t20-/m1/s1.

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

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde has a molecular weight of 455.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 166078781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).