2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C36H56BrN9O5Si — CID 158784045

IUPAC2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c[nH]c2ncc(N3CCC(C)(C)C3)nc12.CC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si.C18H27N5O2/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;1-17(2)5-6-23(10-17)13-8-20-15-14(22-13)12(7-19-15)16(25)21-9-18(3,4)11-24/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);7-8,24H,5-6,9-11H2,1-4H3,(H,19,20)(H,21,25)
InChIKeyIRLIEJSTSRMKKU-UHFFFAOYSA-N
MW802.89 g/mol
LogP5.20
Rot. Bonds14

About 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158784045) has the molecular formula C36H56BrN9O5Si and a molecular weight of 802.89 g/mol. Its IUPAC name is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID158784045
Molecular FormulaC36H56BrN9O5Si
Molecular Weight802.89 g/mol
Exact Mass801.34
IUPAC Name2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c[nH]c2ncc(N3CCC(C)(C)C3)nc12.CC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si.C18H27N5O2/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;1-17(2)5-6-23(10-17)13-8-20-15-14(22-13)12(7-19-15)16(25)21-9-18(3,4)11-24/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);7-8,24H,5-6,9-11H2,1-4H3,(H,19,20)(H,21,25)
InChIKeyIRLIEJSTSRMKKU-UHFFFAOYSA-N
XLogP5.20
TPSA183.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158784045) is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CO)CNC(=O)c1c[nH]c2ncc(N3CCC(C)(C)C3)nc12.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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is IRLIEJSTSRMKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O3Si.C18H27N5O2/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;1-17(2)5-6-23(10-17)13-8-20-15-14(22-13)12(7-19-15)16(25)21-9-18(3,4)11-24/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);7-8,24H,5-6,9-11H2,1-4H3,(H,19,20)(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-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 802.89 g/mol, XLogP of 5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 11 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;2-(3,3-dimethylpyrrolidin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158784045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).