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

C31H23F5N4O5S2 — CID 121457707

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457707) has the molecular formula C31H23F5N4O5S2 and a molecular weight of 690.67 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]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-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121457707
• Molecular Formula: C31H23F5N4O5S2
• Molecular Weight: 690.67 g/mol
• Exact Mass: 690.10
• IUPAC Name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccc(C(F)(F)F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C31H23F5N4O5S2/c32-22-9-4-18(14-26(22)45-20-7-5-19(6-8-20)31(34,35)36)28-21(11-17-3-10-27(23(33)12-17)47(37,43)44)25(13-16-1-2-16)40(39-28)30-38-24(15-46-30)29(41)42/h3-10,12,14-16H,1-2,11,13H2,(H,41,42)(H2,37,43,44)
• InChIKey: SCZQISXOJRBBEO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]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-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457707) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]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-[4-(trifluoromethyl)phenoxy]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-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SCZQISXOJRBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F5N4O5S2/c32-22-9-4-18(14-26(22)45-20-7-5-19(6-8-20)31(34,35)36)28-21(11-17-3-10-27(23(33)12-17)47(37,43)44)25(13-16-1-2-16)40(39-28)30-38-24(15-46-30)29(41)42/h3-10,12,14-16H,1-2,11,13H2,(H,41,42)(H2,37,43,44).

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 690.67 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).