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

C30H26F2N4O5S2 — CID 162649333

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162649333) has the molecular formula C30H26F2N4O5S2 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162649333
• Molecular Formula: C30H26F2N4O5S2
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.13
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-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#CC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C30H26F2N4O5S2/c31-23-7-6-21(14-20(23)5-3-18-9-10-41-15-18)28-22(11-19-4-8-27(24(32)12-19)43(33,39)40)26(13-17-1-2-17)36(35-28)30-34-25(16-42-30)29(37)38/h4,6-8,12,14,16-18H,1-2,9-11,13,15H2,(H,37,38)(H2,33,39,40)
• InChIKey: ZMLIIPMBEKOVMP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162649333) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-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#CC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is ZMLIIPMBEKOVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O5S2/c31-23-7-6-21(14-20(23)5-3-18-9-10-41-15-18)28-22(11-19-4-8-27(24(32)12-19)43(33,39)40)26(13-17-1-2-17)36(35-28)30-34-25(16-42-30)29(37)38/h4,6-8,12,14,16-18H,1-2,9-11,13,15H2,(H,37,38)(H2,33,39,40).

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162649333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).