2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H40F6N6O — CID 171752861

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752861) has the molecular formula C29H40F6N6O and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 171752861
• Molecular Formula: C29H40F6N6O
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.33
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: [2H]C([2H])(c1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1)N1CCC[C@H](C(F)(F)F)C1
• InChI: InChI=1S/C29H40F6N6O/c1-38-17-36-37-26(38)25(19-5-2-6-19)20-7-3-9-22(12-20)40-16-24-23(29(33,34)35)11-18(14-41(24)27(40)42)13-39-10-4-8-21(15-39)28(30,31)32/h11,14,16,19-22,25-26,36-37H,2-10,12-13,15,17H2,1H3/t20?,21-,22?,25+,26?/m0/s1/i13D2
• InChIKey: CGBXROPVOAJBPG-LHFSNYQQSA-N
• XLogP: 5.36
• TPSA: 56.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752861) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is [2H]C([2H])(c1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1)N1CCC[C@H](C(F)(F)F)C1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is CGBXROPVOAJBPG-LHFSNYQQSA-N. The full InChI is InChI=1S/C29H40F6N6O/c1-38-17-36-37-26(38)25(19-5-2-6-19)20-7-3-9-22(12-20)40-16-24-23(29(33,34)35)11-18(14-41(24)27(40)42)13-39-10-4-8-21(15-39)28(30,31)32/h11,14,16,19-22,25-26,36-37H,2-10,12-13,15,17H2,1H3/t20?,21-,22?,25+,26?/m0/s1/i13D2.

What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 604.68 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 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-triazolidin-3-yl)methyl]cyclohexyl]-6-[dideuterio-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).