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

C31H44BrF3N8O5Si — CID 157418781

IUPAC2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c[nH]c2ncc(C(F)(F)F)nc12.CC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si.C13H15F3N4O2/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;1-12(2,6-21)5-19-11(22)7-3-17-10-9(7)20-8(4-18-10)13(14,15)16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);3-4,21H,5-6H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyBPDWKXKVXFYKEV-UHFFFAOYSA-N
MW773.73 g/mol
LogP4.98
Rot. Bonds13

About 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 157418781) has the molecular formula C31H44BrF3N8O5Si and a molecular weight of 773.73 g/mol. Its IUPAC name is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID157418781
Molecular FormulaC31H44BrF3N8O5Si
Molecular Weight773.73 g/mol
Exact Mass772.23
IUPAC Name2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c[nH]c2ncc(C(F)(F)F)nc12.CC(C)(CO)CNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12
InChIInChI=1S/C18H29BrN4O3Si.C13H15F3N4O2/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;1-12(2,6-21)5-19-11(22)7-3-17-10-9(7)20-8(4-18-10)13(14,15)16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);3-4,21H,5-6H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyBPDWKXKVXFYKEV-UHFFFAOYSA-N
XLogP4.98
TPSA180.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.73
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 157418781) is 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CO)CNC(=O)c1c[nH]c2ncc(C(F)(F)F)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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BPDWKXKVXFYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O3Si.C13H15F3N4O2/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;1-12(2,6-21)5-19-11(22)7-3-17-10-9(7)20-8(4-18-10)13(14,15)16/h8-9,24H,6-7,10-12H2,1-5H3,(H,21,25);3-4,21H,5-6H2,1-2H3,(H,17,18)(H,19,22).
What are the key properties of 2-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 773.73 g/mol, XLogP of 4.98, 13 rotatable bonds, 5 hydrogen bond donors, and 10 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;N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 157418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).