1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

C30H26F3N3O — CID 149052827

About 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149052827) has the molecular formula C30H26F3N3O and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 149052827
• Molecular Formula: C30H26F3N3O
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C30H26F3N3O/c1-21-7-9-24(18-23(21)11-12-26-19-34-29-6-2-3-15-36(26)29)28(37)17-22-8-10-25(20-35-13-4-5-14-35)27(16-22)30(31,32)33/h2-3,6-10,15-16,18-19H,4-5,13-14,17,20H2,1H3
• InChIKey: QKDNSDFJBQZNBE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 37.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (CID 149052827) is 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

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

The InChIKey is QKDNSDFJBQZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O/c1-21-7-9-24(18-23(21)11-12-26-19-34-29-6-2-3-15-36(26)29)28(37)17-22-8-10-25(20-35-13-4-5-14-35)27(16-22)30(31,32)33/h2-3,6-10,15-16,18-19H,4-5,13-14,17,20H2,1H3.

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

1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 501.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149052827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).