4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid

C25H21FN4O4S — CID 155271209

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C25H21FN4O4S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-35(33,34)24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32)
InChIKeyMADKQPBRDCQTRL-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.66
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271209) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155271209
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C25H21FN4O4S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-35(33,34)24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32)
InChIKeyMADKQPBRDCQTRL-UHFFFAOYSA-N
XLogP4.66
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid
CID 44607341
2-[3-(1-Benzyl-1H-pyrazol-3-yl)-benzenesulfonylamino]-4-fluoro-benzoic acid
CID 44604808
3-[[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzoic acid
CID 57400582
2-[[3-[1-(3-Methylbutyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605020
5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 164620941
2-[[3-[1-(2-Methylpropyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605019
3-[[3-(1-Benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
CID 44607511
2-[(3-Fluoro-4-pyrazol-1-ylphenyl)sulfonylamino]-4-phenylbenzoic acid
CID 146601045
3,4-Dimethyl-5-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]benzoic acid
CID 25505491
4-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 169489491
4-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 169489525
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl benzoate
CID 53340973

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid (CID 155271209) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid is Cn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is MADKQPBRDCQTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-30-23(9-11-28-30)18-14-22(19(13-20(18)26)21-4-2-3-10-27-21)29-35(33,34)24-12-16(25(31)32)7-8-17(24)15-5-6-15/h2-4,7-15,29H,5-6H2,1H3,(H,31,32).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).