2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

C28H20F7N5O4S — CID 20760178

IUPAC2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C28H20F7N5O4S/c29-19-13-15(17-6-2-4-8-22(17)45(36,43)44)9-10-21(19)39-12-11-18-23(25(39)41)40(38-24(18)27(30,31)32)20-7-3-1-5-16(20)14-37-26(42)28(33,34)35/h1-10,13H,11-12,14H2,(H,37,42)(H2,36,43,44)
InChIKeyZIIJNPVBUWQEML-UHFFFAOYSA-N
MW655.55 g/mol
LogP4.73
Rot. Bonds6

About 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (PubChem CID 20760178) has the molecular formula C28H20F7N5O4S and a molecular weight of 655.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
PubChem CID20760178
Molecular FormulaC28H20F7N5O4S
Molecular Weight655.55 g/mol
Exact Mass655.11
IUPAC Name2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C28H20F7N5O4S/c29-19-13-15(17-6-2-4-8-22(17)45(36,43)44)9-10-21(19)39-12-11-18-23(25(39)41)40(38-24(18)27(30,31)32)20-7-3-1-5-16(20)14-37-26(42)28(33,34)35/h1-10,13H,11-12,14H2,(H,37,42)(H2,36,43,44)
InChIKeyZIIJNPVBUWQEML-UHFFFAOYSA-N
XLogP4.73
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide with MolForge

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Related Compounds

Dpc-423
CID 9937921
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
Dpc-602
CID 9915041
2-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]benzene-1-sulfonamide
CID 23646171
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
CID 23646182
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
2-{6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
CID 23646180
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzamide
CID 23646183
6-(2'-(Methylsulfonyl)biphenyl-4-YL)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one
CID 135740055
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9830932
2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-methanesulfonyl-biphenyl-4-yl)-amide
CID 44366339

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (CID 20760178) is 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is NS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)c(F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?
The InChIKey is ZIIJNPVBUWQEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F7N5O4S/c29-19-13-15(17-6-2-4-8-22(17)45(36,43)44)9-10-21(19)39-12-11-18-23(25(39)41)40(38-24(18)27(30,31)32)20-7-3-1-5-16(20)14-37-26(42)28(33,34)35/h1-10,13H,11-12,14H2,(H,37,42)(H2,36,43,44).
What are the key properties of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide has a molecular weight of 655.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 20760178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).