2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C33H26BrF3N6O — CID 175792456

About 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175792456) has the molecular formula C33H26BrF3N6O and a molecular weight of 659.51 g/mol. Its IUPAC name is 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 175792456
• Molecular Formula: C33H26BrF3N6O
• Molecular Weight: 659.51 g/mol
• Exact Mass: 658.13
• IUPAC Name: 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cc(Br)c2nccc(N3CCc4c(cc(Cn5ncc6ccccc65)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C33H26BrF3N6O/c1-3-19-12-25-29(8-10-38-30(25)27(34)15-19)42-11-9-22-23(26-18-41(2)40-31(26)33(35,36)37)13-20(14-24(22)32(42)44)17-43-28-7-5-4-6-21(28)16-39-43/h4-8,10,12-16,18H,3,9,11,17H2,1-2H3
• InChIKey: GXKHCJORIHFAKR-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.51
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175792456) is 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(Br)c2nccc(N3CCc4c(cc(Cn5ncc6ccccc65)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is GXKHCJORIHFAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrF3N6O/c1-3-19-12-25-29(8-10-38-30(25)27(34)15-19)42-11-9-22-23(26-18-41(2)40-31(26)33(35,36)37)13-20(14-24(22)32(42)44)17-43-28-7-5-4-6-21(28)16-39-43/h4-8,10,12-16,18H,3,9,11,17H2,1-2H3.

What are the key properties of 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 659.51 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bromo-6-ethylquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).