(3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid

C24H18ClF3N4O4S — CID 90307674

About (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid (PubChem CID 90307674) has the molecular formula C24H18ClF3N4O4S and a molecular weight of 550.95 g/mol. Its IUPAC name is (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 90307674
• Molecular Formula: C24H18ClF3N4O4S
• Molecular Weight: 550.95 g/mol
• Exact Mass: 550.07
• IUPAC Name: (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(O)N1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C24H18ClF3N4O4S/c25-16-3-2-14(18(9-16)24(26,27)28)11-31-19-4-1-13(7-15(19)10-29-31)8-20-21(33)32(23(36)37-20)17-5-6-30(12-17)22(34)35/h1-4,7-10,17H,5-6,11-12H2,(H,34,35)/b20-8-/t17-/m1/s1
• InChIKey: HVFLWSWSNWBPEO-BZGLTBHUSA-N
• XLogP: 5.55
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid (CID 90307674) is (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is HVFLWSWSNWBPEO-BZGLTBHUSA-N. The full InChI is InChI=1S/C24H18ClF3N4O4S/c25-16-3-2-14(18(9-16)24(26,27)28)11-31-19-4-1-13(7-15(19)10-29-31)8-20-21(33)32(23(36)37-20)17-5-6-30(12-17)22(34)35/h1-4,7-10,17H,5-6,11-12H2,(H,34,35)/b20-8-/t17-/m1/s1.

What are the key properties of (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid?

(3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 550.95 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90307674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).