4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid

C26H21ClF3N5O5S — CID 123542618

About 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid

4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 123542618) has the molecular formula C26H21ClF3N5O5S and a molecular weight of 608.00 g/mol. Its IUPAC name is 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid
• PubChem CID: 123542618
• Molecular Formula: C26H21ClF3N5O5S
• Molecular Weight: 608.00 g/mol
• Exact Mass: 607.09
• IUPAC Name: 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid
• SMILES: CN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)C1CC(C(=O)O)N(C(=O)O)C1
• InChI: InChI=1S/C26H21ClF3N5O5S/c1-34(16-9-20(23(37)38)35(11-16)25(39)40)24-32-22(36)21(41-24)17(12-3-5-19-14(6-12)10-31-33-19)7-13-2-4-15(27)8-18(13)26(28,29)30/h2-8,10,16,20,36H,9,11H2,1H3,(H,31,33)(H,37,38)(H,39,40)
• InChIKey: WLZFNRDNCZKBLE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.00
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid?

The IUPAC name of 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid (CID 123542618) is 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid.

What is the SMILES notation for 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid?

The canonical SMILES for 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid is CN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)C1CC(C(=O)O)N(C(=O)O)C1.

What is the InChIKey of 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid?

The InChIKey is WLZFNRDNCZKBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O5S/c1-34(16-9-20(23(37)38)35(11-16)25(39)40)24-32-22(36)21(41-24)17(12-3-5-19-14(6-12)10-31-33-19)7-13-2-4-15(27)8-18(13)26(28,29)30/h2-8,10,16,20,36H,9,11H2,1H3,(H,31,33)(H,37,38)(H,39,40).

What are the key properties of 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid?

4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 608.00 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 123542618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).