2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C29H24F2N4O4S2 — CID 162644159

About 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162644159) has the molecular formula C29H24F2N4O4S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162644159
• Molecular Formula: C29H24F2N4O4S2
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.12
• IUPAC Name: 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C29H24F2N4O4S2/c30-22-9-8-20(14-19(22)7-5-16-1-2-16)27-21(11-18-6-10-26(23(31)12-18)41(32,38)39)25(13-17-3-4-17)35(34-27)29-33-24(15-40-29)28(36)37/h6,8-10,12,14-17H,1-4,11,13H2,(H,36,37)(H2,32,38,39)
• InChIKey: OONOAMLSSZODNO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162644159) is 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

What is the InChIKey of 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is OONOAMLSSZODNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O4S2/c30-22-9-8-20(14-19(22)7-5-16-1-2-16)27-21(11-18-6-10-26(23(31)12-18)41(32,38)39)25(13-17-3-4-17)35(34-27)29-33-24(15-40-29)28(36)37/h6,8-10,12,14-17H,1-4,11,13H2,(H,36,37)(H2,32,38,39).

What are the key properties of 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).