2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

C30H26F3N3O2 — CID 157298639

About 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (PubChem CID 157298639) has the molecular formula C30H26F3N3O2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• PubChem CID: 157298639
• Molecular Formula: C30H26F3N3O2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](O)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C30H26F3N3O2/c1-20-5-7-23(16-22(20)9-10-25-17-34-29-4-2-3-12-36(25)29)28(38)15-21-6-8-24(27(14-21)30(31,32)33)18-35-13-11-26(37)19-35/h2-8,12,14,16-17,26,37H,11,13,15,18-19H2,1H3/t26-/m1/s1
• InChIKey: BBQCTYNLVHOSKE-AREMUKBSSA-N
• XLogP: 5.05
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (CID 157298639) is 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

What is the SMILES notation for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The canonical SMILES for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](O)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The InChIKey is BBQCTYNLVHOSKE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26F3N3O2/c1-20-5-7-23(16-22(20)9-10-25-17-34-29-4-2-3-12-36(25)29)28(38)15-21-6-8-24(27(14-21)30(31,32)33)18-35-13-11-26(37)19-35/h2-8,12,14,16-17,26,37H,11,13,15,18-19H2,1H3/t26-/m1/s1.

What are the key properties of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone has a molecular weight of 517.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 157298639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).