2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H33F3N6O — CID 171752798

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752798) has the molecular formula C29H33F3N6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 171752798
• Molecular Formula: C29H33F3N6O
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: C=C(C)CC(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1)c1nncn1C
• InChI: InChI=1S/C29H33F3N6O/c1-19(2)11-24(27-34-33-18-35(27)4)22-8-5-9-23(13-22)37-17-26-25(29(30,31)32)12-21(16-38(26)28(37)39)15-36-10-6-7-20(3)14-36/h5,8-9,12-13,16-18,20,24H,1,6-7,10-11,14-15H2,2-4H3/t20-,24?/m0/s1
• InChIKey: WZDOAUROBXRJJH-QHELBMECSA-N
• XLogP: 5.57
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752798) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C=C(C)CC(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1)c1nncn1C.

What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is WZDOAUROBXRJJH-QHELBMECSA-N. The full InChI is InChI=1S/C29H33F3N6O/c1-19(2)11-24(27-34-33-18-35(27)4)22-8-5-9-23(13-22)37-17-26-25(29(30,31)32)12-21(16-38(26)28(37)39)15-36-10-6-7-20(3)14-36/h5,8-9,12-13,16-18,20,24H,1,6-7,10-11,14-15H2,2-4H3/t20-,24?/m0/s1.

What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 538.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).