[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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C48H54F9N7O8S2Si — CID 158664741

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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCS(=O)(=O)CC4)c3)nc12.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
InChIInChI=1S/C27H30F9N3O5SSi.C21H24N4O3S/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;1-21(2,3)19(26)16-12-22-20-18(16)24-17(13-23-20)14-5-4-6-15(11-14)25-7-9-29(27,28)10-8-25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,11-13H,7-10H2,1-3H3,(H,22,23)
InChIKeyIDEYAYDMBIUMCH-UHFFFAOYSA-N
MW1120.20 g/mol
LogP10.86
Rot. Bonds15

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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

[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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 158664741) has the molecular formula C48H54F9N7O8S2Si and a molecular weight of 1120.20 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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID158664741
Molecular FormulaC48H54F9N7O8S2Si
Molecular Weight1120.20 g/mol
Exact Mass1119.31
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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCS(=O)(=O)CC4)c3)nc12.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
InChIInChI=1S/C27H30F9N3O5SSi.C21H24N4O3S/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;1-21(2,3)19(26)16-12-22-20-18(16)24-17(13-23-20)14-5-4-6-15(11-14)25-7-9-29(27,28)10-8-25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,11-13H,7-10H2,1-3H3,(H,22,23)
InChIKeyIDEYAYDMBIUMCH-UHFFFAOYSA-N
XLogP10.86
TPSA196.40 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.20
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze [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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-butane-1-sulfonic acid 3-[7-(2,2-dimethyl-propionyl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-phenyl ester
CID 59540644
[3-[7-(2,2-Dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate
CID 152560853
1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 158035506
[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;2,2-dimethyl-1-[2-(3-pyrrol-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 161518124
2,2-dimethyl-1-[2-[3-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-[3-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;[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 161529705
[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;1-[2-(3-hydroxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 161545436
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540747
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540801
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540826
1-[2-[3-(1,1-dioxo-1lambda*6*-thiomorpholin-4-yl)-5-hydroxy-phenyl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethyl-propan-1-one
CID 59541013
2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158955325
[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
CID 161159915

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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 158664741) 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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCS(=O)(=O)CC4)c3)nc12.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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IDEYAYDMBIUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F9N3O5SSi.C21H24N4O3S/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;1-21(2,3)19(26)16-12-22-20-18(16)24-17(13-23-20)14-5-4-6-15(11-14)25-7-9-29(27,28)10-8-25/h7-9,12-14H,10-11,15H2,1-6H3;4-6,11-13H,7-10H2,1-3H3,(H,22,23).
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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
[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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 1120.20 g/mol, XLogP of 10.86, 15 rotatable bonds, 1 hydrogen bond donors, and 14 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;1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).