4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid

C32H26F4N4O5S — CID 134564242

About 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid

4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid (PubChem CID 134564242) has the molecular formula C32H26F4N4O5S and a molecular weight of 654.64 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
• PubChem CID: 134564242
• Molecular Formula: C32H26F4N4O5S
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.16
• IUPAC Name: 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
• SMILES: COCCOCC(=O)Nc1ccc(-c2sc(-n3nc(C)c(-c4cccc(F)c4)c3C(=O)O)nc2-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H26F4N4O5S/c1-18-26(21-4-3-5-23(33)16-21)28(30(42)43)40(39-18)31-38-27(19-6-10-22(11-7-19)32(34,35)36)29(46-31)20-8-12-24(13-9-20)37-25(41)17-45-15-14-44-2/h3-13,16H,14-15,17H2,1-2H3,(H,37,41)(H,42,43)
• InChIKey: PKEAENJRMIHJDF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid (CID 134564242) is 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid is COCCOCC(=O)Nc1ccc(-c2sc(-n3nc(C)c(-c4cccc(F)c4)c3C(=O)O)nc2-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

The InChIKey is PKEAENJRMIHJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N4O5S/c1-18-26(21-4-3-5-23(33)16-21)28(30(42)43)40(39-18)31-38-27(19-6-10-22(11-7-19)32(34,35)36)29(46-31)20-8-12-24(13-9-20)37-25(41)17-45-15-14-44-2/h3-13,16H,14-15,17H2,1-2H3,(H,37,41)(H,42,43).

What are the key properties of 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid?

4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid has a molecular weight of 654.64 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 134564242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).