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

C35H33F3N8O3 — CID 167314282

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

N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (PubChem CID 167314282) has the molecular formula C35H33F3N8O3 and a molecular weight of 670.70 g/mol. Its IUPAC name is N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• PubChem CID: 167314282
• Molecular Formula: C35H33F3N8O3
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.26
• IUPAC Name: N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
• SMILES: CCc1cc(C(=O)NC2CN(C(C)=O)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C35H33F3N8O3/c1-4-21-11-27-30(5-7-40-31(27)28(12-21)33(48)41-23-16-45(17-23)20(2)47)46-9-6-24-25(29-18-43(3)42-32(29)35(36,37)38)13-22(14-26(24)34(46)49)15-44-10-8-39-19-44/h5,7-8,10-14,18-19,23H,4,6,9,15-17H2,1-3H3,(H,41,48)
• InChIKey: SVEFVGDAHAVQQV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide (CID 167314282) is N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide.

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

The canonical SMILES for N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is CCc1cc(C(=O)NC2CN(C(C)=O)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is SVEFVGDAHAVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O3/c1-4-21-11-27-30(5-7-40-31(27)28(12-21)33(48)41-23-16-45(17-23)20(2)47)46-9-6-24-25(29-18-43(3)42-32(29)35(36,37)38)13-22(14-26(24)34(46)49)15-44-10-8-39-19-44/h5,7-8,10-14,18-19,23H,4,6,9,15-17H2,1-3H3,(H,41,48).

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

N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide has a molecular weight of 670.70 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetylazetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 167314282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).