2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H36BrN5O3Si — CID 86657869

IUPAC2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(=O)N1CCCC1
InChIInChI=1S/C23H36BrN5O3Si/c1-23(2,3)19(22(31)28-9-7-8-10-28)27-21(30)16-14-29(15-32-11-12-33(4,5)6)20-18(16)26-17(24)13-25-20/h13-14,19H,7-12,15H2,1-6H3,(H,27,30)/t19-/m0/s1
InChIKeyGHCBAIZEJJJLPS-IBGZPJMESA-N
MW538.56 g/mol
LogP4.27
Rot. Bonds8

About 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 86657869) has the molecular formula C23H36BrN5O3Si and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID86657869
Molecular FormulaC23H36BrN5O3Si
Molecular Weight538.56 g/mol
Exact Mass537.18
IUPAC Name2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(=O)N1CCCC1
InChIInChI=1S/C23H36BrN5O3Si/c1-23(2,3)19(22(31)28-9-7-8-10-28)27-21(30)16-14-29(15-32-11-12-33(4,5)6)20-18(16)26-17(24)13-25-20/h13-14,19H,7-12,15H2,1-6H3,(H,27,30)/t19-/m0/s1
InChIKeyGHCBAIZEJJJLPS-IBGZPJMESA-N
XLogP4.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 86657869) is 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12)C(=O)N1CCCC1.
What is the InChIKey of 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GHCBAIZEJJJLPS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36BrN5O3Si/c1-23(2,3)19(22(31)28-9-7-8-10-28)27-21(30)16-14-29(15-32-11-12-33(4,5)6)20-18(16)26-17(24)13-25-20/h13-14,19H,7-12,15H2,1-6H3,(H,27,30)/t19-/m0/s1.
What are the key properties of 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 86657869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).