tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate

C28H25ClF4N4O4S — CID 140571593

About tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 140571593) has the molecular formula C28H25ClF4N4O4S and a molecular weight of 625.04 g/mol. Its IUPAC name is tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 140571593
• Molecular Formula: C28H25ClF4N4O4S
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.12
• IUPAC Name: tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)C(N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C28H25ClF4N4O4S/c1-27(2,3)41-25(39)35-13-20(30)22(14-35)37-24(38)23(42-26(37)40)9-15-4-7-21-17(8-15)11-34-36(21)12-16-5-6-18(29)10-19(16)28(31,32)33/h4-11,20,22H,12-14H2,1-3H3
• InChIKey: SPDBEEFQWQAWTC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	6.75
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 tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate (CID 140571593) is tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is SPDBEEFQWQAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N4O4S/c1-27(2,3)41-25(39)35-13-20(30)22(14-35)37-24(38)23(42-26(37)40)9-15-4-7-21-17(8-15)11-34-36(21)12-16-5-6-18(29)10-19(16)28(31,32)33/h4-11,20,22H,12-14H2,1-3H3.

What are the key properties of tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 625.04 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 140571593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).