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

C30H22F4N4O4S2 — CID 139465368

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

2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139465368) has the molecular formula C30H22F4N4O4S2 and a molecular weight of 642.66 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 139465368
• Molecular Formula: C30H22F4N4O4S2
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.10
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cc(F)cc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C30H22F4N4O4S2/c31-19-10-18(11-20(32)13-19)21-12-17(4-5-23(21)33)28-22(7-16-3-6-27(24(34)8-16)44(35,41)42)26(9-15-1-2-15)38(37-28)30-36-25(14-43-30)29(39)40/h3-6,8,10-15H,1-2,7,9H2,(H,39,40)(H2,35,41,42)
• InChIKey: FIRYYXPTJWEZEO-UHFFFAOYSA-N
• XLogP: 6.11
• 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	642.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139465368) is 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-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-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cc(F)cc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is FIRYYXPTJWEZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N4O4S2/c31-19-10-18(11-20(32)13-19)21-12-17(4-5-23(21)33)28-22(7-16-3-6-27(24(34)8-16)44(35,41)42)26(9-15-1-2-15)38(37-28)30-36-25(14-43-30)29(39)40/h3-6,8,10-15H,1-2,7,9H2,(H,39,40)(H2,35,41,42).

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

2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139465368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).