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

C32H30F2N4O4S2 — CID 156907399

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

2-[3-[3-(3-cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156907399) has the molecular formula C32H30F2N4O4S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[3-[3-(3-cyclopentylprop-1-ynyl)-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-(3-cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 156907399
• Molecular Formula: C32H30F2N4O4S2
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-[3-[3-(3-cyclopentylprop-1-ynyl)-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#CCC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C32H30F2N4O4S2/c33-25-12-11-23(17-22(25)7-3-6-19-4-1-2-5-19)30-24(14-21-10-13-29(26(34)15-21)44(35,41)42)28(16-20-8-9-20)38(37-30)32-36-27(18-43-32)31(39)40/h10-13,15,17-20H,1-2,4-6,8-9,14,16H2,(H,39,40)(H2,35,41,42)
• InChIKey: QSEWNTOBSWZCKU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	6.09
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-(3-cyclopentylprop-1-ynyl)-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-(3-cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156907399) is 2-[3-[3-(3-cyclopentylprop-1-ynyl)-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-(3-cyclopentylprop-1-ynyl)-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-(3-cyclopentylprop-1-ynyl)-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#CCC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is QSEWNTOBSWZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O4S2/c33-25-12-11-23(17-22(25)7-3-6-19-4-1-2-5-19)30-24(14-21-10-13-29(26(34)15-21)44(35,41)42)28(16-20-8-9-20)38(37-30)32-36-27(18-43-32)31(39)40/h10-13,15,17-20H,1-2,4-6,8-9,14,16H2,(H,39,40)(H2,35,41,42).

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

2-[3-[3-(3-cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 636.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-cyclopentylprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156907399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).