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

C30H23F3N4O5S2 — CID 121457685

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457685) has the molecular formula C30H23F3N4O5S2 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)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-(4-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121457685
• Molecular Formula: C30H23F3N4O5S2
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.11
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)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(Oc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C30H23F3N4O5S2/c31-19-5-7-20(8-6-19)42-26-14-18(4-9-22(26)32)28-21(11-17-3-10-27(23(33)12-17)44(34,40)41)25(13-16-1-2-16)37(36-28)30-35-24(15-43-30)29(38)39/h3-10,12,14-16H,1-2,11,13H2,(H,38,39)(H2,34,40,41)
• InChIKey: QPNBKZKOFCMXFL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	6.09
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-fluorophenoxy)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-(4-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457685) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)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(Oc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is QPNBKZKOFCMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O5S2/c31-19-5-7-20(8-6-19)42-26-14-18(4-9-22(26)32)28-21(11-17-3-10-27(23(33)12-17)44(34,40)41)25(13-16-1-2-16)37(36-28)30-35-24(15-43-30)29(38)39/h3-10,12,14-16H,1-2,11,13H2,(H,38,39)(H2,34,40,41).

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 640.67 g/mol, XLogP of 6.09, 10 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-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).