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

C27H19F5N4O4S2 — CID 121461785

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461785) has the molecular formula C27H19F5N4O4S2 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121461785
• Molecular Formula: C27H19F5N4O4S2
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.08
• IUPAC Name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C27H19F5N4O4S2/c28-19-5-4-17(12-16(19)7-8-27(30,31)32)24-18(9-15-3-6-23(20(29)10-15)42(33,39)40)22(11-14-1-2-14)36(35-24)26-34-21(13-41-26)25(37)38/h3-6,10,12-14H,1-2,9,11H2,(H,37,38)(H2,33,39,40)
• InChIKey: IICYCHRTTDVKMF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	5.08
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-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461785) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

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

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

The InChIKey is IICYCHRTTDVKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N4O4S2/c28-19-5-4-17(12-16(19)7-8-27(30,31)32)24-18(9-15-3-6-23(20(29)10-15)42(33,39)40)22(11-14-1-2-14)36(35-24)26-34-21(13-41-26)25(37)38/h3-6,10,12-14H,1-2,9,11H2,(H,37,38)(H2,33,39,40).

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 622.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).