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

C27H24F3N7O — CID 146476060

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 146476060) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 146476060
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4nnc5ccccn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H24F3N7O/c1-35-10-12-36(13-11-35)18-20-6-7-22(15-23(20)27(28,29)30)32-26(38)21-14-19(16-31-17-21)5-8-25-34-33-24-4-2-3-9-37(24)25/h2-4,6-7,9,14-17H,10-13,18H2,1H3,(H,32,38)
• InChIKey: OIOWSQJVZAOSEY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.54
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 N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (CID 146476060) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4nnc5ccccn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is OIOWSQJVZAOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-35-10-12-36(13-11-35)18-20-6-7-22(15-23(20)27(28,29)30)32-26(38)21-14-19(16-31-17-21)5-8-25-34-33-24-4-2-3-9-37(24)25/h2-4,6-7,9,14-17H,10-13,18H2,1H3,(H,32,38).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).