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

C30H28F3N5O — CID 24827068

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24827068) has the molecular formula C30H28F3N5O and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-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]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24827068
• Molecular Formula: C30H28F3N5O
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-(2-imidazo[1,2-a]pyridin-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#Cc1cnc2ccccn12
• InChI: InChI=1S/C30H28F3N5O/c1-21-6-7-23(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)29(39)35-25-10-8-24(27(18-25)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39)
• InChIKey: ZRIKPFNXTUUJLL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]pyridin-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]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 24827068) is 3-(2-imidazo[1,2-a]pyridin-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]pyridin-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]pyridin-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#Cc1cnc2ccccn12.

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

The InChIKey is ZRIKPFNXTUUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O/c1-21-6-7-23(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)29(39)35-25-10-8-24(27(18-25)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39).

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 531.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24827068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).