[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C13H16BrFN4OS — CID 126605827

IUPAC[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)C
InChIInChI=1S/C13H16BrFN4OS/c1-7(13(2,3)4)17-12(20)8-6-19(21-15)11-10(8)18-9(14)5-16-11/h5-7H,1-4H3,(H,17,20)
InChIKeyCZGDHYONQGXKIP-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.74
Rot. Bonds3

About [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605827) has the molecular formula C13H16BrFN4OS and a molecular weight of 375.27 g/mol. Its IUPAC name is [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID126605827
Molecular FormulaC13H16BrFN4OS
Molecular Weight375.27 g/mol
Exact Mass374.02
IUPAC Name[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)C
InChIInChI=1S/C13H16BrFN4OS/c1-7(13(2,3)4)17-12(20)8-6-19(21-15)11-10(8)18-9(14)5-16-11/h5-7H,1-4H3,(H,17,20)
InChIKeyCZGDHYONQGXKIP-UHFFFAOYSA-N
XLogP3.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605827) is [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is CC(NC(=O)c1cn(SF)c2ncc(Br)nc12)C(C)(C)C.
What is the InChIKey of [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is CZGDHYONQGXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4OS/c1-7(13(2,3)4)17-12(20)8-6-19(21-15)11-10(8)18-9(14)5-16-11/h5-7H,1-4H3,(H,17,20).
What are the key properties of [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 375.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-(3,3-dimethylbutan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).