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

C27H17F5N4O3S2 — CID 156568503

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

2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568503) has the molecular formula C27H17F5N4O3S2 and a molecular weight of 604.58 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 156568503
• Molecular Formula: C27H17F5N4O3S2
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.07
• IUPAC Name: 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
• InChI: InChI=1S/C27H17F5N4O3S2/c28-17-6-3-15(4-7-17)19-12-16(5-10-21(19)29)23-20(11-14-1-8-18(9-2-14)41(33)39)24(27(30,31)32)36(35-23)26-34-22(13-40-26)25(37)38/h1-10,12-13H,11,33H2,(H,37,38)
• InChIKey: PEDXLDOACMYABO-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568503) is 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1.

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

The InChIKey is PEDXLDOACMYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N4O3S2/c28-17-6-3-15(4-7-17)19-12-16(5-10-21(19)29)23-20(11-14-1-8-18(9-2-14)41(33)39)24(27(30,31)32)36(35-23)26-34-22(13-40-26)25(37)38/h1-10,12-13H,11,33H2,(H,37,38).

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

2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 604.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).