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

C31H24F4N4O2S2 — CID 145434298

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

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 145434298) has the molecular formula C31H24F4N4O2S2 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 145434298
• Molecular Formula: C31H24F4N4O2S2
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.13
• IUPAC Name: 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NSc1ccc(Cc2c(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C31H24F4N4O2S2/c32-24-13-18(6-11-27(24)43-36)12-23-26(14-17-4-5-17)39(30-37-25(16-42-30)29(40)41)38-28(23)21-3-1-2-20(15-21)19-7-9-22(10-8-19)31(33,34)35/h1-3,6-11,13,15-17H,4-5,12,14,36H2,(H,40,41)
• InChIKey: JZJQJWGKLGDQEL-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 145434298) is 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(Cc2c(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

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

The InChIKey is JZJQJWGKLGDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N4O2S2/c32-24-13-18(6-11-27(24)43-36)12-23-26(14-17-4-5-17)39(30-37-25(16-42-30)29(40)41)38-28(23)21-3-1-2-20(15-21)19-7-9-22(10-8-19)31(33,34)35/h1-3,6-11,13,15-17H,4-5,12,14,36H2,(H,40,41).

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

2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145434298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).