3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H24F4N4O3S — CID 76814378

About 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814378) has the molecular formula C26H24F4N4O3S and a molecular weight of 548.56 g/mol. Its IUPAC name is 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814378
• Molecular Formula: C26H24F4N4O3S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.15
• IUPAC Name: 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCN5CCC(F)C5)C4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F4N4O3S/c1-37-20-4-3-17(21(12-20)26(28,29)30)14-34-22-5-2-16(10-18(22)13-31-34)11-23-24(35)33(25(36)38-23)9-8-32-7-6-19(27)15-32/h2-5,10-13,19H,6-9,14-15H2,1H3
• InChIKey: DLYDEWPEUXQZOT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814378) is 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCN5CCC(F)C5)C4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DLYDEWPEUXQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O3S/c1-37-20-4-3-17(21(12-20)26(28,29)30)14-34-22-5-2-16(10-18(22)13-31-34)11-23-24(35)33(25(36)38-23)9-8-32-7-6-19(27)15-32/h2-5,10-13,19H,6-9,14-15H2,1H3.

What are the key properties of 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-fluoropyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).