3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane

C32H27ClF3N5O — CID 142291262

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane (PubChem CID 142291262) has the molecular formula C32H27ClF3N5O and a molecular weight of 590.05 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
• PubChem CID: 142291262
• Molecular Formula: C32H27ClF3N5O
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.19
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
• SMILES: CC.Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C30H21ClF3N5O.C2H6/c1-17-3-4-20(11-19(17)6-9-24-25-12-22(31)7-5-21(25)14-36-28(24)35)29(40)38-23-8-10-27(26(13-23)30(32,33)34)39-15-18(2)37-16-39;1-2/h3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40);1-2H3
• InChIKey: QHHUTPFAQIZMDX-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	7.97
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-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane (CID 142291262) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane.

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

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane is CC.Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)cn1.

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

The InChIKey is QHHUTPFAQIZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N5O.C2H6/c1-17-3-4-20(11-19(17)6-9-24-25-12-22(31)7-5-21(25)14-36-28(24)35)29(40)38-23-8-10-27(26(13-23)30(32,33)34)39-15-18(2)37-16-39;1-2/h3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40);1-2H3.

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane has a molecular weight of 590.05 g/mol, XLogP of 7.97, 3 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-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane is sourced from PubChem (CID 142291262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).