2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C30H26F3N5O — CID 86567670

About 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 86567670) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• PubChem CID: 86567670
• Molecular Formula: C30H26F3N5O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H26F3N5O/c1-37-12-14-38(15-13-37)20-24-7-9-26(17-28(24)30(31,32)33)36-29(39)21-10-11-35-25(16-21)8-6-23-19-34-18-22-4-2-3-5-27(22)23/h2-5,7,9-11,16-19H,12-15,20H2,1H3,(H,36,39)
• InChIKey: JQVFHZOWADJXDZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 61.36 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	529.57
LogP ≤ 5	5.05
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 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 86567670) is 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

The InChIKey is JQVFHZOWADJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-37-12-14-38(15-13-37)20-24-7-9-26(17-28(24)30(31,32)33)36-29(39)21-10-11-35-25(16-21)8-6-23-19-34-18-22-4-2-3-5-27(22)23/h2-5,7,9-11,16-19H,12-15,20H2,1H3,(H,36,39).

What are the key properties of 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?

2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 86567670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).