3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H27F4N5O — CID 163199698

About 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 163199698) has the molecular formula C31H27F4N5O and a molecular weight of 561.58 g/mol. Its IUPAC name is 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 163199698
• Molecular Formula: C31H27F4N5O
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4c(N)ncc5ccc(F)cc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H27F4N5O/c1-39-11-13-40(14-12-39)19-23-7-9-25(17-28(23)31(33,34)35)38-30(41)21-4-2-3-20(15-21)5-10-26-27-16-24(32)8-6-22(27)18-37-29(26)36/h2-4,6-9,15-18H,11-14,19H2,1H3,(H2,36,37)(H,38,41)
• InChIKey: TYRKOHFCPCQZAZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 163199698) is 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4c(N)ncc5ccc(F)cc45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is TYRKOHFCPCQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O/c1-39-11-13-40(14-12-39)19-23-7-9-25(17-28(23)31(33,34)35)38-30(41)21-4-2-3-20(15-21)5-10-26-27-16-24(32)8-6-22(27)18-37-29(26)36/h2-4,6-9,15-18H,11-14,19H2,1H3,(H2,36,37)(H,38,41).

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

3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 561.58 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 163199698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).