5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C32H31F3N6O2 — CID 155815519

About 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 155815519) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 155815519
• Molecular Formula: C32H31F3N6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc2c(N)ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cnc3C)c2c1
• InChI: InChI=1S/C32H31F3N6O2/c1-20-21(4-5-22-17-38-30(36)27-9-8-26(43-3)16-28(22)27)14-24(18-37-20)31(42)39-25-7-6-23(29(15-25)32(33,34)35)19-41-12-10-40(2)11-13-41/h6-9,14-18H,10-13,19H2,1-3H3,(H2,36,38)(H,39,42)
• InChIKey: YMWDRTPUVFJGCQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 155815519) is 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1ccc2c(N)ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cnc3C)c2c1.

What is the InChIKey of 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is YMWDRTPUVFJGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-20-21(4-5-22-17-38-30(36)27-9-8-26(43-3)16-28(22)27)14-24(18-37-20)31(42)39-25-7-6-23(29(15-25)32(33,34)35)19-41-12-10-40(2)11-13-41/h6-9,14-18H,10-13,19H2,1-3H3,(H2,36,38)(H,39,42).

What are the key properties of 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-amino-6-methoxyisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155815519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).