3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O — CID 24826558

About 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24826558) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24826558
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
• InChI: InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-34-27-18-33-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
• InChIKey: LUGNORFTBOIQFV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 24826558) is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.

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

The InChIKey is LUGNORFTBOIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-34-27-18-33-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39).

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

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 532.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24826558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).