[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C27H30F9N3O5SSi — CID 59540644

IUPAC[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc12
InChIInChI=1S/C27H30F9N3O5SSi/c1-23(2,3)21(40)18-14-39(15-43-10-11-46(4,5)6)22-20(18)38-19(13-37-22)16-8-7-9-17(12-16)44-45(41,42)27(35,36)25(30,31)24(28,29)26(32,33)34/h7-9,12-14H,10-11,15H2,1-6H3
InChIKeyIGOFGONNJYTNDV-UHFFFAOYSA-N
MW707.69 g/mol
LogP7.77
Rot. Bonds12

About [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 59540644) has the molecular formula C27H30F9N3O5SSi and a molecular weight of 707.69 g/mol. Its IUPAC name is [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID59540644
Molecular FormulaC27H30F9N3O5SSi
Molecular Weight707.69 g/mol
Exact Mass707.15
IUPAC Name[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc12
InChIInChI=1S/C27H30F9N3O5SSi/c1-23(2,3)21(40)18-14-39(15-43-10-11-46(4,5)6)22-20(18)38-19(13-37-22)16-8-7-9-17(12-16)44-45(41,42)27(35,36)25(30,31)24(28,29)26(32,33)34/h7-9,12-14H,10-11,15H2,1-6H3
InChIKeyIGOFGONNJYTNDV-UHFFFAOYSA-N
XLogP7.77
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 59540644) is [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc12.
What is the InChIKey of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IGOFGONNJYTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F9N3O5SSi/c1-23(2,3)21(40)18-14-39(15-43-10-11-46(4,5)6)22-20(18)38-19(13-37-22)16-8-7-9-17(12-16)44-45(41,42)27(35,36)25(30,31)24(28,29)26(32,33)34/h7-9,12-14H,10-11,15H2,1-6H3.
What are the key properties of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 707.69 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 59540644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).