2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C33H41F3N5O2+ — CID 178155893

About 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155893) has the molecular formula C33H41F3N5O2+ and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 178155893
• Molecular Formula: C33H41F3N5O2+
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.32
• IUPAC Name: 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: COCC[N+]1=NC([C@@H](c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C2CCC2)C(C)=C1
• InChI: InChI=1S/C33H41F3N5O2/c1-22-7-6-12-38(17-22)19-24-15-28(33(34,35)36)29-21-40(32(42)41(29)20-24)27-11-5-10-26(16-27)30(25-8-4-9-25)31-23(2)18-39(37-31)13-14-43-3/h5,10-11,15-16,18,20-22,25,30-31H,4,6-9,12-14,17,19H2,1-3H3/q+1/t22-,30+,31?/m0/s1
• InChIKey: JOAYDVINEBGVHT-BLPLIGDGSA-N
• XLogP: 6.62
• TPSA: 54.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155893) is 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]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-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COCC[N+]1=NC([C@@H](c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C2CCC2)C(C)=C1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is JOAYDVINEBGVHT-BLPLIGDGSA-N. The full InChI is InChI=1S/C33H41F3N5O2/c1-22-7-6-12-38(17-22)19-24-15-28(33(34,35)36)29-21-40(32(42)41(29)20-24)27-11-5-10-26(16-27)30(25-8-4-9-25)31-23(2)18-39(37-31)13-14-43-3/h5,10-11,15-16,18,20-22,25,30-31H,4,6-9,12-14,17,19H2,1-3H3/q+1/t22-,30+,31?/m0/s1.

What are the key properties of 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 596.72 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl-[1-(2-methoxyethyl)-4-methyl-3H-pyrazol-1-ium-3-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).