4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide

C31H28F3N7O3 — CID 167314359

About 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide (PubChem CID 167314359) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide
• PubChem CID: 167314359
• Molecular Formula: C31H28F3N7O3
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide
• SMILES: CNC(=O)c1cc(OC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)cc(C)nc12
• InChI: InChI=1S/C31H28F3N7O3/c1-17-9-26(23-12-19(44-4)13-24(27(23)37-17)29(42)35-2)41-7-5-20-21(25-15-39(3)38-28(25)31(32,33)34)10-18(11-22(20)30(41)43)14-40-8-6-36-16-40/h6,8-13,15-16H,5,7,14H2,1-4H3,(H,35,42)
• InChIKey: PEWDNTMKQKMLRS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide?

The IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide (CID 167314359) is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide.

What is the SMILES notation for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide?

The canonical SMILES for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide is CNC(=O)c1cc(OC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)cc(C)nc12.

What is the InChIKey of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide?

The InChIKey is PEWDNTMKQKMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-17-9-26(23-12-19(44-4)13-24(27(23)37-17)29(42)35-2)41-7-5-20-21(25-15-39(3)38-28(25)31(32,33)34)10-18(11-22(20)30(41)43)14-40-8-6-36-16-40/h6,8-13,15-16H,5,7,14H2,1-4H3,(H,35,42).

What are the key properties of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide?

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide has a molecular weight of 603.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide is sourced from PubChem (CID 167314359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).