N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide

C28H20ClF3N6O — CID 72545692

About N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 72545692) has the molecular formula C28H20ClF3N6O and a molecular weight of 548.96 g/mol. Its IUPAC name is N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 72545692
• Molecular Formula: C28H20ClF3N6O
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cn(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4nnc5ccc(Cl)cn45)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C28H20ClF3N6O/c1-17-3-8-23(11-19(17)6-9-25-35-36-26-10-7-22(29)15-38(25)26)34-27(39)20-4-5-21(24(12-20)28(30,31)32)14-37-13-18(2)33-16-37/h3-5,7-8,10-13,15-16H,14H2,1-2H3,(H,34,39)
• InChIKey: YFRBNWGADXZFQL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	5.92
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 N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 72545692) is N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1cn(Cc2ccc(C(=O)Nc3ccc(C)c(C#Cc4nnc5ccc(Cl)cn45)c3)cc2C(F)(F)F)cn1.

What is the InChIKey of N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YFRBNWGADXZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O/c1-17-3-8-23(11-19(17)6-9-25-35-36-26-10-7-22(29)15-38(25)26)34-27(39)20-4-5-21(24(12-20)28(30,31)32)14-37-13-18(2)33-16-37/h3-5,7-8,10-13,15-16H,14H2,1-2H3,(H,34,39).

What are the key properties of N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.96 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72545692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).