3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H25Cl2F3N4O2 — CID 156555955

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 156555955) has the molecular formula C30H25Cl2F3N4O2 and a molecular weight of 601.46 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 156555955
• Molecular Formula: C30H25Cl2F3N4O2
• Molecular Weight: 601.46 g/mol
• Exact Mass: 600.13
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C30H25Cl2F3N4O2/c1-17-4-5-19(12-18(17)7-9-23-24-13-21(31)8-6-20(24)16-37-28(23)36)29(40)38-22-14-25(30(33,34)35)27(26(32)15-22)41-11-10-39(2)3/h4-6,8,12-16H,10-11H2,1-3H3,(H2,36,37)(H,38,40)
• InChIKey: GCZUECSMYAGLBG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	7.04
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]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 156555955) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is GCZUECSMYAGLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2F3N4O2/c1-17-4-5-19(12-18(17)7-9-23-24-13-21(31)8-6-20(24)16-37-28(23)36)29(40)38-22-14-25(30(33,34)35)27(26(32)15-22)41-11-10-39(2)3/h4-6,8,12-16H,10-11H2,1-3H3,(H2,36,37)(H,38,40).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 601.46 g/mol, XLogP of 7.04, 6 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]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 156555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).