2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C17H29BrN4O2Si — CID 151876185

IUPAC2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1(Br)C=Nc2c(ccn2COCC[Si](C)(C)C)N1
InChIInChI=1S/C17H29BrN4O2Si/c1-16(2,3)21-15(23)17(18)11-19-14-13(20-17)7-8-22(14)12-24-9-10-25(4,5)6/h7-8,11,20H,9-10,12H2,1-6H3,(H,21,23)
InChIKeySNSORDLLNSIHAA-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.93
Rot. Bonds6

About 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide

2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 151876185) has the molecular formula C17H29BrN4O2Si and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID151876185
Molecular FormulaC17H29BrN4O2Si
Molecular Weight429.44 g/mol
Exact Mass428.12
IUPAC Name2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1(Br)C=Nc2c(ccn2COCC[Si](C)(C)C)N1
InChIInChI=1S/C17H29BrN4O2Si/c1-16(2,3)21-15(23)17(18)11-19-14-13(20-17)7-8-22(14)12-24-9-10-25(4,5)6/h7-8,11,20H,9-10,12H2,1-6H3,(H,21,23)
InChIKeySNSORDLLNSIHAA-UHFFFAOYSA-N
XLogP3.93
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 151876185) is 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CC(C)(C)NC(=O)C1(Br)C=Nc2c(ccn2COCC[Si](C)(C)C)N1.
What is the InChIKey of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is SNSORDLLNSIHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN4O2Si/c1-16(2,3)21-15(23)17(18)11-19-14-13(20-17)7-8-22(14)12-24-9-10-25(4,5)6/h7-8,11,20H,9-10,12H2,1-6H3,(H,21,23).
What are the key properties of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 151876185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).