3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile

C29H28F3N7O — CID 166080348

About 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile

3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (PubChem CID 166080348) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
• PubChem CID: 166080348
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
• SMILES: Cn1cnnc1C(c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CC5(CC5)C4)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C29H28F3N7O/c1-36-17-34-35-26(36)25(20-3-2-4-20)21-7-18(11-33)8-22(10-21)38-14-24-23(29(30,31)32)9-19(13-39(24)27(38)40)12-37-15-28(16-37)5-6-28/h7-10,13-14,17,20,25H,2-6,12,15-16H2,1H3
• InChIKey: RFVRRZLECWBTOE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 84.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The IUPAC name of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (CID 166080348) is 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.

What is the SMILES notation for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The canonical SMILES for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is Cn1cnnc1C(c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CC5(CC5)C4)cn3c2=O)c1)C1CCC1.

What is the InChIKey of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The InChIKey is RFVRRZLECWBTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-36-17-34-35-26(36)25(20-3-2-4-20)21-7-18(11-33)8-22(10-21)38-14-24-23(29(30,31)32)9-19(13-39(24)27(38)40)12-37-15-28(16-37)5-6-28/h7-10,13-14,17,20,25H,2-6,12,15-16H2,1H3.

What are the key properties of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile has a molecular weight of 547.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 166080348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).