3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C28H24ClF3N6O — CID 71502447

About 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71502447) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 71502447
• Molecular Formula: C28H24ClF3N6O
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4nnc5cccc(Cl)n45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H24ClF3N6O/c1-36-12-14-37(15-13-36)18-21-9-10-22(17-23(21)28(30,31)32)33-27(39)20-5-2-4-19(16-20)8-11-26-35-34-25-7-3-6-24(29)38(25)26/h2-7,9-10,16-17H,12-15,18H2,1H3,(H,33,39)
• InChIKey: OURWIILDQHORHK-UHFFFAOYSA-N
• XLogP: 4.80
• 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	552.99
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71502447) is 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4nnc5cccc(Cl)n45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is OURWIILDQHORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c1-36-12-14-37(15-13-36)18-21-9-10-22(17-23(21)28(30,31)32)33-27(39)20-5-2-4-19(16-20)8-11-26-35-34-25-7-3-6-24(29)38(25)26/h2-7,9-10,16-17H,12-15,18H2,1H3,(H,33,39).

What are the key properties of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.99 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).