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

C25H22ClF3N4O3S — CID 123967726

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123967726) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123967726
• Molecular Formula: C25H22ClF3N4O3S
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.11
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CC[C@H](O)C1
• InChI: InChI=1S/C25H22ClF3N4O3S/c26-18-3-2-16(20(11-18)25(27,28)29)13-33-21-4-1-15(9-17(21)12-30-33)10-22-23(35)32(24(36)37-22)8-7-31-6-5-19(34)14-31/h1-4,9-12,19,34H,5-8,13-14H2/t19-/m0/s1
• InChIKey: IYOVWNCXVSGTQO-IBGZPJMESA-N
• XLogP: 4.86
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 123967726) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CC[C@H](O)C1.

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

The InChIKey is IYOVWNCXVSGTQO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c26-18-3-2-16(20(11-18)25(27,28)29)13-33-21-4-1-15(9-17(21)12-30-33)10-22-23(35)32(24(36)37-22)8-7-31-6-5-19(34)14-31/h1-4,9-12,19,34H,5-8,13-14H2/t19-/m0/s1.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 550.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123967726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).