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

C30H21ClF3N5O — CID 134264275

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134264275) has the molecular formula C30H21ClF3N5O and a molecular weight of 559.98 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.

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
• PubChem CID: 134264275
• Molecular Formula: C30H21ClF3N5O
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.14
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C30H21ClF3N5O/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/h3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40)
• InChIKey: QYIRHSUKBJJHAH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	6.94
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?

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 (CID 134264275) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

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?

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 is 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?

The InChIKey is QYIRHSUKBJJHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N5O/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/h3-5,7-8,10-16H,1-2H3,(H2,35,36)(H,38,40).

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?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 559.98 g/mol, XLogP of 6.94, 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 is sourced from PubChem (CID 134264275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).