6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid

C29H24F3N7O3 — CID 166118829

IUPAC6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid
SMILESCCc1cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc2c(C(=O)O)n1
InChIInChI=1S/C29H24F3N7O3/c1-3-17-12-21-23(4-6-34-24(21)25(35-17)28(41)42)39-8-5-18-19(22-14-37(2)36-26(22)29(30,31)32)10-16(11-20(18)27(39)40)13-38-9-7-33-15-38/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,41,42)
InChIKeyFPUFQAJVEMEXLG-UHFFFAOYSA-N
MW575.55 g/mol
LogP4.76
Rot. Bonds6

About 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid

6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid (PubChem CID 166118829) has the molecular formula C29H24F3N7O3 and a molecular weight of 575.55 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]-1,7-naphthyridine-8-carboxylic acid.

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]-1,7-naphthyridine-8-carboxylic acid
PubChem CID166118829
Molecular FormulaC29H24F3N7O3
Molecular Weight575.55 g/mol
Exact Mass575.19
IUPAC Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid
SMILESCCc1cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc2c(C(=O)O)n1
InChIInChI=1S/C29H24F3N7O3/c1-3-17-12-21-23(4-6-34-24(21)25(35-17)28(41)42)39-8-5-18-19(22-14-37(2)36-26(22)29(30,31)32)10-16(11-20(18)27(39)40)13-38-9-7-33-15-38/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,41,42)
InChIKeyFPUFQAJVEMEXLG-UHFFFAOYSA-N
XLogP4.76
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-1,7-naphthyridine-8-carboxylic acid?
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]-1,7-naphthyridine-8-carboxylic acid (CID 166118829) is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid.
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]-1,7-naphthyridine-8-carboxylic acid?
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]-1,7-naphthyridine-8-carboxylic acid is CCc1cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc2c(C(=O)O)n1.
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]-1,7-naphthyridine-8-carboxylic acid?
The InChIKey is FPUFQAJVEMEXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O3/c1-3-17-12-21-23(4-6-34-24(21)25(35-17)28(41)42)39-8-5-18-19(22-14-37(2)36-26(22)29(30,31)32)10-16(11-20(18)27(39)40)13-38-9-7-33-15-38/h4,6-7,9-12,14-15H,3,5,8,13H2,1-2H3,(H,41,42).
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]-1,7-naphthyridine-8-carboxylic acid?
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylic acid has a molecular weight of 575.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,7-naphthyridine-8-carboxylic acid is sourced from PubChem (CID 166118829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).