2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H29BrN4O3Si — CID 58522286

IUPAC2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si/c1-18(2,11-24)10-21-17(25)13-9-23(12-26-6-7-27(3,4)5)16-15(13)22-14(19)8-20-16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25)
InChIKeySAPUVDIDNPSOQC-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.25
Rot. Bonds9

About 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522286) has the molecular formula C18H29BrN4O3Si and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522286
Molecular FormulaC18H29BrN4O3Si
Molecular Weight457.45 g/mol
Exact Mass456.12
IUPAC Name2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si/c1-18(2,11-24)10-21-17(25)13-9-23(12-26-6-7-27(3,4)5)16-15(13)22-14(19)8-20-16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25)
InChIKeySAPUVDIDNPSOQC-UHFFFAOYSA-N
XLogP3.25
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522286) is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SAPUVDIDNPSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O3Si/c1-18(2,11-24)10-21-17(25)13-9-23(12-26-6-7-27(3,4)5)16-15(13)22-14(19)8-20-16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25).
What are the key properties of 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).