2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C26H17F3N4O4S2 — CID 121457647

IUPAC2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(-c3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C26H17F3N4O4S2/c27-20-7-4-16(10-19(20)15-3-8-21(28)22(29)11-15)24-17(9-14-1-5-18(6-2-14)39(30,36)37)12-33(32-24)26-31-23(13-38-26)25(34)35/h1-8,10-13H,9H2,(H,34,35)(H2,30,36,37)
InChIKeyFYQIEAMOIXYREM-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.02
Rot. Bonds7

About 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457647) has the molecular formula C26H17F3N4O4S2 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457647
Molecular FormulaC26H17F3N4O4S2
Molecular Weight570.57 g/mol
Exact Mass570.06
IUPAC Name2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(-c3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C26H17F3N4O4S2/c27-20-7-4-16(10-19(20)15-3-8-21(28)22(29)11-15)24-17(9-14-1-5-18(6-2-14)39(30,36)37)12-33(32-24)26-31-23(13-38-26)25(34)35/h1-8,10-13H,9H2,(H,34,35)(H2,30,36,37)
InChIKeyFYQIEAMOIXYREM-UHFFFAOYSA-N
XLogP5.02
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457647) is 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(-c3ccc(F)c(F)c3)c2)cc1.
What is the InChIKey of 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FYQIEAMOIXYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O4S2/c27-20-7-4-16(10-19(20)15-3-8-21(28)22(29)11-15)24-17(9-14-1-5-18(6-2-14)39(30,36)37)12-33(32-24)26-31-23(13-38-26)25(34)35/h1-8,10-13H,9H2,(H,34,35)(H2,30,36,37).
What are the key properties of 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,4-difluorophenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).