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

C33H27F3N8O3 — CID 167314531

IUPAC6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
SMILESCCc1cc(C(=O)Nc2ncco2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C33H27F3N8O3/c1-3-19-12-24-27(4-6-38-28(24)25(13-19)30(45)40-32-39-8-11-47-32)44-9-5-21-22(26-17-42(2)41-29(26)33(34,35)36)14-20(15-23(21)31(44)46)16-43-10-7-37-18-43/h4,6-8,10-15,17-18H,3,5,9,16H2,1-2H3,(H,39,40,45)
InChIKeyWTTZFMZWYBIARP-UHFFFAOYSA-N
MW640.63 g/mol
LogP5.90
Rot. Bonds7

About 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)quinoline-8-carboxamide (PubChem CID 167314531) has the molecular formula C33H27F3N8O3 and a molecular weight of 640.63 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-(1,3-oxazol-2-yl)quinoline-8-carboxamide.

Molecular Properties

Compound Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
PubChem CID167314531
Molecular FormulaC33H27F3N8O3
Molecular Weight640.63 g/mol
Exact Mass640.22
IUPAC Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
SMILESCCc1cc(C(=O)Nc2ncco2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C33H27F3N8O3/c1-3-19-12-24-27(4-6-38-28(24)25(13-19)30(45)40-32-39-8-11-47-32)44-9-5-21-22(26-17-42(2)41-29(26)33(34,35)36)14-20(15-23(21)31(44)46)16-43-10-7-37-18-43/h4,6-8,10-15,17-18H,3,5,9,16H2,1-2H3,(H,39,40,45)
InChIKeyWTTZFMZWYBIARP-UHFFFAOYSA-N
XLogP5.90
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)quinoline-8-carboxamide (CID 167314531) is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)quinoline-8-carboxamide is CCc1cc(C(=O)Nc2ncco2)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-(1,3-oxazol-2-yl)quinoline-8-carboxamide?
The InChIKey is WTTZFMZWYBIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O3/c1-3-19-12-24-27(4-6-38-28(24)25(13-19)30(45)40-32-39-8-11-47-32)44-9-5-21-22(26-17-42(2)41-29(26)33(34,35)36)14-20(15-23(21)31(44)46)16-43-10-7-37-18-43/h4,6-8,10-15,17-18H,3,5,9,16H2,1-2H3,(H,39,40,45).
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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)quinoline-8-carboxamide has a molecular weight of 640.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3-oxazol-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 167314531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).