2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C19H31BrN4O2Si — CID 58522117

IUPAC2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(C)(C)C
InChIInChI=1S/C19H31BrN4O2Si/c1-13(19(2,3)4)22-18(25)14-11-24(12-26-8-9-27(5,6)7)17-16(14)23-15(20)10-21-17/h10-11,13H,8-9,12H2,1-7H3,(H,22,25)/t13-/m0/s1
InChIKeyCFEHXZPXYBEOHD-ZDUSSCGKSA-N
MW455.47 g/mol
LogP4.67
Rot. Bonds7

About 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522117) has the molecular formula C19H31BrN4O2Si and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522117
Molecular FormulaC19H31BrN4O2Si
Molecular Weight455.47 g/mol
Exact Mass454.14
IUPAC Name2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(C)(C)C
InChIInChI=1S/C19H31BrN4O2Si/c1-13(19(2,3)4)22-18(25)14-11-24(12-26-8-9-27(5,6)7)17-16(14)23-15(20)10-21-17/h10-11,13H,8-9,12H2,1-7H3,(H,22,25)/t13-/m0/s1
InChIKeyCFEHXZPXYBEOHD-ZDUSSCGKSA-N
XLogP4.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522117) is 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(C)(C)C.
What is the InChIKey of 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CFEHXZPXYBEOHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H31BrN4O2Si/c1-13(19(2,3)4)22-18(25)14-11-24(12-26-8-9-27(5,6)7)17-16(14)23-15(20)10-21-17/h10-11,13H,8-9,12H2,1-7H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-3,3-dimethylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).