3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide

C27H20F3N5O4S — CID 167162428

IUPAC3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3ccc4cc(-c5cn[nH]c5C(F)(F)F)ccc4c3=O)c2)cc1
InChIInChI=1S/C27H20F3N5O4S/c28-27(29,30)24-23(14-32-34-24)17-4-9-22-18(13-17)10-11-35(26(22)37)15-16-2-1-3-19(12-16)25(36)33-20-5-7-21(8-6-20)40(31,38)39/h1-14H,15H2,(H,32,34)(H,33,36)(H2,31,38,39)
InChIKeyIQINNGIWBRCGIC-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.36
Rot. Bonds6

About 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide

3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide (PubChem CID 167162428) has the molecular formula C27H20F3N5O4S and a molecular weight of 567.55 g/mol. Its IUPAC name is 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
PubChem CID167162428
Molecular FormulaC27H20F3N5O4S
Molecular Weight567.55 g/mol
Exact Mass567.12
IUPAC Name3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3ccc4cc(-c5cn[nH]c5C(F)(F)F)ccc4c3=O)c2)cc1
InChIInChI=1S/C27H20F3N5O4S/c28-27(29,30)24-23(14-32-34-24)17-4-9-22-18(13-17)10-11-35(26(22)37)15-16-2-1-3-19(12-16)25(36)33-20-5-7-21(8-6-20)40(31,38)39/h1-14H,15H2,(H,32,34)(H,33,36)(H2,31,38,39)
InChIKeyIQINNGIWBRCGIC-UHFFFAOYSA-N
XLogP4.36
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide with MolForge

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Related Compounds

N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 167403795
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164572597
3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 164572244
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-(methylsulfanylmethyl)-N-(4-sulfamoylphenyl)benzamide
CID 9035038
3-[[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572141
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696
3-phenylmethoxy-N-(4-sulfamoylphenyl)benzamide
CID 1163178
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898

Frequently Asked Questions

What is the IUPAC name of 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide?
The IUPAC name of 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide (CID 167162428) is 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3ccc4cc(-c5cn[nH]c5C(F)(F)F)ccc4c3=O)c2)cc1.
What is the InChIKey of 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide?
The InChIKey is IQINNGIWBRCGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4S/c28-27(29,30)24-23(14-32-34-24)17-4-9-22-18(13-17)10-11-35(26(22)37)15-16-2-1-3-19(12-16)25(36)33-20-5-7-21(8-6-20)40(31,38)39/h1-14H,15H2,(H,32,34)(H,33,36)(H2,31,38,39).
What are the key properties of 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide?
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide has a molecular weight of 567.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 167162428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).