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

C29H25ClF3N5O — CID 58945621

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

4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58945621) has the molecular formula C29H25ClF3N5O and a molecular weight of 552.00 g/mol. Its IUPAC name is 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58945621
• Molecular Formula: C29H25ClF3N5O
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H25ClF3N5O/c1-36-12-14-37(15-13-36)19-22-5-8-23(17-25(22)29(31,32)33)35-28(39)21-7-10-26(30)20(16-21)6-9-24-18-34-27-4-2-3-11-38(24)27/h2-5,7-8,10-11,16-18H,12-15,19H2,1H3,(H,35,39)
• InChIKey: KSEDLRRBAUDXOE-UHFFFAOYSA-N
• XLogP: 5.41
• 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	552.00
LogP ≤ 5	5.41
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 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 58945621) is 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is KSEDLRRBAUDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O/c1-36-12-14-37(15-13-36)19-22-5-8-23(17-25(22)29(31,32)33)35-28(39)21-7-10-26(30)20(16-21)6-9-24-18-34-27-4-2-3-11-38(24)27/h2-5,7-8,10-11,16-18H,12-15,19H2,1H3,(H,35,39).

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

4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.00 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58945621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).