1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone

C27H18F3N5O — CID 148506872

About 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 148506872) has the molecular formula C27H18F3N5O and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 148506872
• Molecular Formula: C27H18F3N5O
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.15
• IUPAC Name: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
• InChI: InChI=1S/C27H18F3N5O/c1-18-2-3-21(13-20(18)4-5-23-15-33-26-16-31-7-9-35(23)26)25(36)12-19-10-22(27(28,29)30)14-24(11-19)34-8-6-32-17-34/h2-3,6-11,13-17H,12H2,1H3
• InChIKey: MLSZBQBUDFMIDC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 65.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	5.07
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 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone (CID 148506872) is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.

What is the InChIKey of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is MLSZBQBUDFMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O/c1-18-2-3-21(13-20(18)4-5-23-15-33-26-16-31-7-9-35(23)26)25(36)12-19-10-22(27(28,29)30)14-24(11-19)34-8-6-32-17-34/h2-3,6-11,13-17H,12H2,1H3.

What are the key properties of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone?

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 485.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 148506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).