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

C37H32F3N9O3S — CID 167314532

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

6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide (PubChem CID 167314532) has the molecular formula C37H32F3N9O3S and a molecular weight of 739.78 g/mol. Its IUPAC name is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
• PubChem CID: 167314532
• Molecular Formula: C37H32F3N9O3S
• Molecular Weight: 739.78 g/mol
• Exact Mass: 739.23
• IUPAC Name: 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
• SMILES: CCc1cc(C(=O)NC2CN(C(=O)c3cscn3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C37H32F3N9O3S/c1-3-21-10-27-31(4-6-42-32(27)28(11-21)34(50)44-23-15-48(16-23)36(52)30-18-53-20-43-30)49-8-5-24-25(29-17-46(2)45-33(29)37(38,39)40)12-22(13-26(24)35(49)51)14-47-9-7-41-19-47/h4,6-7,9-13,17-20,23H,3,5,8,14-16H2,1-2H3,(H,44,50)
• InChIKey: OVEXECQRJZKQMV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 131.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide (CID 167314532) is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide.

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

The canonical SMILES for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide is CCc1cc(C(=O)NC2CN(C(=O)c3cscn3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is OVEXECQRJZKQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N9O3S/c1-3-21-10-27-31(4-6-42-32(27)28(11-21)34(50)44-23-15-48(16-23)36(52)30-18-53-20-43-30)49-8-5-24-25(29-17-46(2)45-33(29)37(38,39)40)12-22(13-26(24)35(49)51)14-47-9-7-41-19-47/h4,6-7,9-13,17-20,23H,3,5,8,14-16H2,1-2H3,(H,44,50).

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

6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide has a molecular weight of 739.78 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide is sourced from PubChem (CID 167314532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).