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

C33H40F3N5O6SSi — CID 57462168

IUPACtert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cn2)n1COCC[Si](C)(C)C
InChIInChI=1S/C33H40F3N5O6SSi/c1-32(2,3)46-31(42)40-13-7-8-28(40)30-39-20-29(41(30)21-45-14-15-49(4,5)6)27-19-37-26(18-38-27)24-10-9-23-17-25(12-11-22(23)16-24)47-48(43,44)33(34,35)36/h9-12,16-20,28H,7-8,13-15,21H2,1-6H3/t28-/m0/s1
InChIKeyLKWBZUUNNVICGP-NDEPHWFRSA-N
MW719.86 g/mol
LogP7.77
Rot. Bonds10

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

tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462168) has the molecular formula C33H40F3N5O6SSi and a molecular weight of 719.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID57462168
Molecular FormulaC33H40F3N5O6SSi
Molecular Weight719.86 g/mol
Exact Mass719.24
IUPAC Nametert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cn2)n1COCC[Si](C)(C)C
InChIInChI=1S/C33H40F3N5O6SSi/c1-32(2,3)46-31(42)40-13-7-8-28(40)30-39-20-29(41(30)21-45-14-15-49(4,5)6)27-19-37-26(18-38-27)24-10-9-23-17-25(12-11-22(23)16-24)47-48(43,44)33(34,35)36/h9-12,16-20,28H,7-8,13-15,21H2,1-6H3/t28-/m0/s1
InChIKeyLKWBZUUNNVICGP-NDEPHWFRSA-N
XLogP7.77
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.86
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462168) is tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-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)cn2)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is LKWBZUUNNVICGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40F3N5O6SSi/c1-32(2,3)46-31(42)40-13-7-8-28(40)30-39-20-29(41(30)21-45-14-15-49(4,5)6)27-19-37-26(18-38-27)24-10-9-23-17-25(12-11-22(23)16-24)47-48(43,44)33(34,35)36/h9-12,16-20,28H,7-8,13-15,21H2,1-6H3/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-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-[5-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrazin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).