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

C27H38FN3O5SSi — CID 152560853

IUPAC[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate
SMILESCCCC(F)S(=O)(=O)Oc1cccc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C27H38FN3O5SSi/c1-8-10-23(28)37(33,34)36-20-12-9-11-19(15-20)22-16-29-26-24(30-22)21(25(32)27(2,3)4)17-31(26)18-35-13-14-38(5,6)7/h9,11-12,15-17,23H,8,10,13-14,18H2,1-7H3
InChIKeyYPLSIEZSAMMYKW-UHFFFAOYSA-N
MW563.77 g/mol
LogP6.44
Rot. Bonds12

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

[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate (PubChem CID 152560853) has the molecular formula C27H38FN3O5SSi and a molecular weight of 563.77 g/mol. Its IUPAC name is [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate
PubChem CID152560853
Molecular FormulaC27H38FN3O5SSi
Molecular Weight563.77 g/mol
Exact Mass563.23
IUPAC Name[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate
SMILESCCCC(F)S(=O)(=O)Oc1cccc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C27H38FN3O5SSi/c1-8-10-23(28)37(33,34)36-20-12-9-11-19(15-20)22-16-29-26-24(30-22)21(25(32)27(2,3)4)17-31(26)18-35-13-14-38(5,6)7/h9,11-12,15-17,23H,8,10,13-14,18H2,1-7H3
InChIKeyYPLSIEZSAMMYKW-UHFFFAOYSA-N
XLogP6.44
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 56.44
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': '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-fluorobutane-1-sulfonate?
The IUPAC name of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate (CID 152560853) is [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-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-fluorobutane-1-sulfonate?
The canonical SMILES for [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate is CCCC(F)S(=O)(=O)Oc1cccc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate?
The InChIKey is YPLSIEZSAMMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O5SSi/c1-8-10-23(28)37(33,34)36-20-12-9-11-19(15-20)22-16-29-26-24(30-22)21(25(32)27(2,3)4)17-31(26)18-35-13-14-38(5,6)7/h9,11-12,15-17,23H,8,10,13-14,18H2,1-7H3.
What are the key properties of [3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate?
[3-[7-(2,2-dimethylpropanoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]phenyl] 1-fluorobutane-1-sulfonate has a molecular weight of 563.77 g/mol, XLogP of 6.44, 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-fluorobutane-1-sulfonate is sourced from PubChem (CID 152560853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).