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

C31H24F2N4O5S2 — CID 121461913

About 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461913) has the molecular formula C31H24F2N4O5S2 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121461913
• Molecular Formula: C31H24F2N4O5S2
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.12
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)o1
• InChI: InChI=1S/C31H24F2N4O5S2/c1-17-2-8-22(42-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-43-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41)
• InChIKey: HFPSHJIHRRIMJL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.46
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-(5-methylfuran-2-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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461913) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-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-(5-methylfuran-2-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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)o1.

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

The InChIKey is HFPSHJIHRRIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O5S2/c1-17-2-8-22(42-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-43-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41).

What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 634.69 g/mol, XLogP of 5.46, 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-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).