N-(azetidin-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

C33H31F3N8O2 — CID 167314312

About N-(azetidin-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-(azetidin-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 167314312) has the molecular formula C33H31F3N8O2 and a molecular weight of 628.66 g/mol. Its IUPAC name is N-(azetidin-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-(azetidin-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: 167314312
• Molecular Formula: C33H31F3N8O2
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.25
• IUPAC Name: N-(azetidin-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)NC2CNC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C33H31F3N8O2/c1-3-19-10-25-28(4-6-39-29(25)26(11-19)31(45)40-21-14-38-15-21)44-8-5-22-23(27-17-42(2)41-30(27)33(34,35)36)12-20(13-24(22)32(44)46)16-43-9-7-37-18-43/h4,6-7,9-13,17-18,21,38H,3,5,8,14-16H2,1-2H3,(H,40,45)
• InChIKey: SQQXZVYBHMELDA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-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-(azetidin-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 167314312) is N-(azetidin-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-(azetidin-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-(azetidin-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)NC2CNC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of N-(azetidin-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 SQQXZVYBHMELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O2/c1-3-19-10-25-28(4-6-39-29(25)26(11-19)31(45)40-21-14-38-15-21)44-8-5-22-23(27-17-42(2)41-30(27)33(34,35)36)12-20(13-24(22)32(44)46)16-43-9-7-37-18-43/h4,6-7,9-13,17-18,21,38H,3,5,8,14-16H2,1-2H3,(H,40,45).

What are the key properties of N-(azetidin-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-(azetidin-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 628.66 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-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 167314312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).