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

C₉H₈BrFN₄OS — CID 126605554

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

[2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605554) has the molecular formula C₉H₈BrFN₄OS and a molecular weight of 319.16 g/mol. Its IUPAC name is [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 126605554
• Molecular Formula: C₉H₈BrFN₄OS
• Molecular Weight: 319.16 g/mol
• Exact Mass: 317.96
• IUPAC Name: [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: CCNC(=O)c1cn(SF)c2ncc(Br)nc12
• InChI: InChI=1S/C9H8BrFN4OS/c1-2-12-9(16)5-4-15(17-11)8-7(5)14-6(10)3-13-8/h3-4H,2H2,1H3,(H,12,16)
• InChIKey: OVEVIPJKZJWRDN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.16
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605554) is [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

What is the SMILES notation for [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The canonical SMILES for [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is CCNC(=O)c1cn(SF)c2ncc(Br)nc12.

What is the InChIKey of [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The InChIKey is OVEVIPJKZJWRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4OS/c1-2-12-9(16)5-4-15(17-11)8-7(5)14-6(10)3-13-8/h3-4H,2H2,1H3,(H,12,16).

What are the key properties of [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

[2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 319.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-7-(ethylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126605554 — identifiers, structure, computed properties (public domain)

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