2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone

C30H24F2N4O2 — CID 163564699

About 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone

2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone (PubChem CID 163564699) has the molecular formula C30H24F2N4O2 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone
• PubChem CID: 163564699
• Molecular Formula: C30H24F2N4O2
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone
• SMILES: COc1ccc(C(=O)Cc2cc(-n3cnc(C)c3)cc(C(C)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C30H24F2N4O2/c1-20-18-35(19-34-20)26-13-21(12-24(16-26)30(2,31)32)14-27(37)22-8-10-28(38-3)23(15-22)7-9-25-17-33-29-6-4-5-11-36(25)29/h4-6,8,10-13,15-19H,14H2,1-3H3
• InChIKey: DTUKUBKGCWRHMP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone?

The IUPAC name of 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone (CID 163564699) is 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone.

What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone?

The canonical SMILES for 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone is COc1ccc(C(=O)Cc2cc(-n3cnc(C)c3)cc(C(C)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone?

The InChIKey is DTUKUBKGCWRHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O2/c1-20-18-35(19-34-20)26-13-21(12-24(16-26)30(2,31)32)14-27(37)22-8-10-28(38-3)23(15-22)7-9-25-17-33-29-6-4-5-11-36(25)29/h4-6,8,10-13,15-19H,14H2,1-3H3.

What are the key properties of 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone?

2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone has a molecular weight of 510.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 163564699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).