propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

C28H41FN4O4SSi — CID 58114329

About propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114329) has the molecular formula C28H41FN4O4SSi and a molecular weight of 576.81 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 58114329
• Molecular Formula: C28H41FN4O4SSi
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.26
• IUPAC Name: propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(n2ncc(COc3ccc(SCCO[Si](C)(C)C(C)(C)C)cc3F)c2C#N)CC1
• InChI: InChI=1S/C28H41FN4O4SSi/c1-20(2)37-27(34)32-12-10-22(11-13-32)33-25(17-30)21(18-31-33)19-35-26-9-8-23(16-24(26)29)38-15-14-36-39(6,7)28(3,4)5/h8-9,16,18,20,22H,10-15,19H2,1-7H3
• InChIKey: JSYMMCLXRPGHBV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 89.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (CID 58114329) is propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(COc3ccc(SCCO[Si](C)(C)C(C)(C)C)cc3F)c2C#N)CC1.

What is the InChIKey of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JSYMMCLXRPGHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O4SSi/c1-20(2)37-27(34)32-12-10-22(11-13-32)33-25(17-30)21(18-31-33)19-35-26-9-8-23(16-24(26)29)38-15-14-36-39(6,7)28(3,4)5/h8-9,16,18,20,22H,10-15,19H2,1-7H3.

What are the key properties of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 576.81 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).