5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione

C26H23ClF4N4O2S — CID 173048306

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 173048306) has the molecular formula C26H23ClF4N4O2S and a molecular weight of 567.01 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 173048306
• Molecular Formula: C26H23ClF4N4O2S
• Molecular Weight: 567.01 g/mol
• Exact Mass: 566.12
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C[C@@H](F)[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C26H23ClF4N4O2S/c1-14(2)33-12-20(28)22(13-33)35-24(36)23(38-25(35)37)8-15-3-6-21-17(7-15)10-32-34(21)11-16-4-5-18(27)9-19(16)26(29,30)31/h3-10,14,20,22H,11-13H2,1-2H3/t20-,22-/m1/s1
• InChIKey: XXCCOHIZPHLTEI-IFMALSPDSA-N
• XLogP: 6.22
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 173048306) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is CC(C)N1C[C@@H](F)[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is XXCCOHIZPHLTEI-IFMALSPDSA-N. The full InChI is InChI=1S/C26H23ClF4N4O2S/c1-14(2)33-12-20(28)22(13-33)35-24(36)23(38-25(35)37)8-15-3-6-21-17(7-15)10-32-34(21)11-16-4-5-18(27)9-19(16)26(29,30)31/h3-10,14,20,22H,11-13H2,1-2H3/t20-,22-/m1/s1.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 567.01 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173048306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).