3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile

C30H30F3N7O — CID 166079383

About 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile

3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (PubChem CID 166079383) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
• PubChem CID: 166079383
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
• SMILES: Cn1cnnc1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C30H30F3N7O/c1-37-18-35-36-27(37)26(21-3-2-4-21)22-9-19(13-34)10-23(12-22)39-16-25-24(30(31,32)33)11-20(15-40(25)28(39)41)14-38-8-7-29(17-38)5-6-29/h9-12,15-16,18,21,26H,2-8,14,17H2,1H3/t26-/m0/s1
• InChIKey: QVINNRMCXCZUPF-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 84.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The IUPAC name of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (CID 166079383) is 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.

What is the SMILES notation for 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The canonical SMILES for 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is Cn1cnnc1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1.

What is the InChIKey of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

The InChIKey is QVINNRMCXCZUPF-SANMLTNESA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-37-18-35-36-27(37)26(21-3-2-4-21)22-9-19(13-34)10-23(12-22)39-16-25-24(30(31,32)33)11-20(15-40(25)28(39)41)14-38-8-7-29(17-38)5-6-29/h9-12,15-16,18,21,26H,2-8,14,17H2,1H3/t26-/m0/s1.

What are the key properties of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?

3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile has a molecular weight of 561.61 g/mol, XLogP of 5.03, 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[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 166079383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).