1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C31H30F3N5O — CID 162135707

About 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 162135707) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 162135707
• Molecular Formula: C31H30F3N5O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(C)N1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H30F3N5O/c1-22(2)38-14-12-37(13-15-38)21-26-8-6-24(17-28(26)31(32,33)34)18-29(40)25-5-3-4-23(16-25)7-9-27-19-36-30-20-35-10-11-39(27)30/h3-6,8,10-11,16-17,19-20,22H,12-15,18,21H2,1-2H3
• InChIKey: ZJGGIHIGLUHTDK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 53.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.10
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)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 162135707) is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CC(C)N1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is ZJGGIHIGLUHTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-22(2)38-14-12-37(13-15-38)21-26-8-6-24(17-28(26)31(32,33)34)18-29(40)25-5-3-4-23(16-25)7-9-27-19-36-30-20-35-10-11-39(27)30/h3-6,8,10-11,16-17,19-20,22H,12-15,18,21H2,1-2H3.

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

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 545.61 g/mol, XLogP of 5.10, 6 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)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162135707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).