4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

C24H21FN4O4S — CID 155271193

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H21FN4O4S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-34(32,33)23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31)
InChIKeyFVKYDLFQATXSGO-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.39
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271193) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155271193
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H21FN4O4S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-34(32,33)23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31)
InChIKeyFVKYDLFQATXSGO-UHFFFAOYSA-N
XLogP4.39
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (CID 155271193) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is Cn1nccc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is FVKYDLFQATXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-28-21(8-9-26-28)18-13-20(22(14-19(18)25)29-10-2-3-11-29)27-34(32,33)23-12-16(24(30)31)6-7-17(23)15-4-5-15/h2-3,6-15,27H,4-5H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 4.39, 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-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).