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

C31H26F2N4O5S2 — CID 121457648

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457648) has the molecular formula C31H26F2N4O5S2 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121457648
• Molecular Formula: C31H26F2N4O5S2
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.13
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
• InChI: InChI=1S/C31H26F2N4O5S2/c32-22-8-3-20(4-9-22)16-42-28-15-21(7-12-25(28)33)29-24(13-18-5-10-23(11-6-18)44(34,40)41)27(14-19-1-2-19)37(36-29)31-35-26(17-43-31)30(38)39/h3-12,15,17,19H,1-2,13-14,16H2,(H,38,39)(H2,34,40,41)
• InChIKey: LSAWXOPJUIGHNG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457648) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(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-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1.

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

The InChIKey is LSAWXOPJUIGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O5S2/c32-22-8-3-20(4-9-22)16-42-28-15-21(7-12-25(28)33)29-24(13-18-5-10-23(11-6-18)44(34,40)41)27(14-19-1-2-19)37(36-29)31-35-26(17-43-31)30(38)39/h3-12,15,17,19H,1-2,13-14,16H2,(H,38,39)(H2,34,40,41).

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 636.70 g/mol, XLogP of 5.74, 11 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-[(4-fluorophenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).