tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C33H44ClFN4O4Si — CID 68843106

About tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 68843106) has the molecular formula C33H44ClFN4O4Si and a molecular weight of 643.28 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• PubChem CID: 68843106
• Molecular Formula: C33H44ClFN4O4Si
• Molecular Weight: 643.28 g/mol
• Exact Mass: 642.28
• IUPAC Name: tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COCC(C#N)c2cc(Cl)cc3cn(COCC[Si](C)(C)C)nc23)(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C33H44ClFN4O4Si/c1-32(2,3)43-31(40)38-13-11-33(12-14-38,26-7-9-28(35)10-8-26)22-42-21-25(19-36)29-18-27(34)17-24-20-39(37-30(24)29)23-41-15-16-44(4,5)6/h7-10,17-18,20,25H,11-16,21-23H2,1-6H3
• InChIKey: PFILNJWADXCMND-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 89.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.28
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 68843106) is tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCC(C#N)c2cc(Cl)cc3cn(COCC[Si](C)(C)C)nc23)(c2ccc(F)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The InChIKey is PFILNJWADXCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClFN4O4Si/c1-32(2,3)43-31(40)38-13-11-33(12-14-38,26-7-9-28(35)10-8-26)22-42-21-25(19-36)29-18-27(34)17-24-20-39(37-30(24)29)23-41-15-16-44(4,5)6/h7-10,17-18,20,25H,11-16,21-23H2,1-6H3.

What are the key properties of tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 643.28 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68843106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).