2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C60H42BrF5N6O2 — CID 163608850

About 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 163608850) has the molecular formula C60H42BrF5N6O2 and a molecular weight of 1053.93 g/mol. Its IUPAC name is 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 163608850
• Molecular Formula: C60H42BrF5N6O2
• Molecular Weight: 1053.93 g/mol
• Exact Mass: 1052.25
• IUPAC Name: 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2cc(Br)cc(C(C)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C34H23F3N4O.C26H19BrF2N2O/c1-23-10-11-27(18-26(23)12-13-29-20-38-33-9-5-6-14-41(29)33)32(42)17-24-15-28(34(35,36)37)19-30(16-24)40-21-31(39-22-40)25-7-3-2-4-8-25;1-17-6-7-20(24(32)13-18-11-21(26(2,28)29)15-22(27)12-18)14-19(17)8-9-23-16-30-25-5-3-4-10-31(23)25/h2-11,14-16,18-22H,17H2,1H3;3-7,10-12,14-16H,13H2,1-2H3
• InChIKey: HEEFFTSAXDBNDG-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 86.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.93
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 163608850) is 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2cc(Br)cc(C(C)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is HEEFFTSAXDBNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F3N4O.C26H19BrF2N2O/c1-23-10-11-27(18-26(23)12-13-29-20-38-33-9-5-6-14-41(29)33)32(42)17-24-15-28(34(35,36)37)19-30(16-24)40-21-31(39-22-40)25-7-3-2-4-8-25;1-17-6-7-20(24(32)13-18-11-21(26(2,28)29)15-22(27)12-18)14-19(17)8-9-23-16-30-25-5-3-4-10-31(23)25/h2-11,14-16,18-22H,17H2,1H3;3-7,10-12,14-16H,13H2,1-2H3.

What are the key properties of 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1053.93 g/mol, XLogP of 13.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-(1,1-difluoroethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[3-(4-phenylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).