tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C33H40F3N5O6SSi — CID 57462125

About tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462125) has the molecular formula C33H40F3N5O6SSi and a molecular weight of 719.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 57462125
• Molecular Formula: C33H40F3N5O6SSi
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.24
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)nc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C33H40F3N5O6SSi/c1-32(2,3)46-31(42)40-13-7-8-27(40)30-39-20-28(41(30)21-45-14-15-49(4,5)6)25-18-37-29(38-19-25)24-10-9-23-17-26(12-11-22(23)16-24)47-48(43,44)33(34,35)36/h9-12,16-20,27H,7-8,13-15,21H2,1-6H3/t27-/m0/s1
• InChIKey: XQINNPHQDQNHBI-MHZLTWQESA-N
• XLogP: 7.77
• TPSA: 125.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462125) is tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)nc2)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XQINNPHQDQNHBI-MHZLTWQESA-N. The full InChI is InChI=1S/C33H40F3N5O6SSi/c1-32(2,3)46-31(42)40-13-7-8-27(40)30-39-20-28(41(30)21-45-14-15-49(4,5)6)25-18-37-29(38-19-25)24-10-9-23-17-26(12-11-22(23)16-24)47-48(43,44)33(34,35)36/h9-12,16-20,27H,7-8,13-15,21H2,1-6H3/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 719.86 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).