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

C28H26F3N7O — CID 123471304

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

5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide (PubChem CID 123471304) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide
• PubChem CID: 123471304
• Molecular Formula: C28H26F3N7O
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.22
• IUPAC Name: 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide
• SMILES: Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12
• InChI: InChI=1S/C28H26F3N7O/c1-19-17-32-24(15-20(19)7-9-26-35-34-25-5-3-4-10-38(25)26)27(39)33-22-8-6-21(23(16-22)28(29,30)31)18-37-13-11-36(2)12-14-37/h3-6,8,10,15-17H,11-14,18H2,1-2H3,(H,33,39)
• InChIKey: RUEADUKBYAINBB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide (CID 123471304) is 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide.

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

The canonical SMILES for 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.

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

The InChIKey is RUEADUKBYAINBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-19-17-32-24(15-20(19)7-9-26-35-34-25-5-3-4-10-38(25)26)27(39)33-22-8-6-21(23(16-22)28(29,30)31)18-37-13-11-36(2)12-14-37/h3-6,8,10,15-17H,11-14,18H2,1-2H3,(H,33,39).

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

5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 123471304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).