6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide

C31H28F3N7O2 — CID 166118840

About 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide

6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (PubChem CID 166118840) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• PubChem CID: 166118840
• Molecular Formula: C31H28F3N7O2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• SMILES: CCc1cc(C(N)=O)c2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(35)42)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17(40)2/h5,7-8,10-14,16H,4,6,9,15H2,1-3H3,(H2,35,42)
• InChIKey: XJNIMTLGYKJZSF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The IUPAC name of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (CID 166118840) is 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

What is the SMILES notation for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The canonical SMILES for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is CCc1cc(C(N)=O)c2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

The InChIKey is XJNIMTLGYKJZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(35)42)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17(40)2/h5,7-8,10-14,16H,4,6,9,15H2,1-3H3,(H2,35,42).

What are the key properties of 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide?

6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-4-[7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 166118840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).