[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C₂₁H₂₄F₂N₆OS — CID 126605561

About [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605561) has the molecular formula C₂₁H₂₄F₂N₆OS and a molecular weight of 446.53 g/mol. Its IUPAC name is [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 126605561
• Molecular Formula: C₂₁H₂₄F₂N₆OS
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.17
• IUPAC Name: [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C(C)(C)C)cn2SF)c1ccc(F)cc1NC
• InChI: InChI=1S/C21H24F2N6OS/c1-11(21(2,3)4)27-20(30)14-10-29(31-23)19-18(14)28-16(9-26-19)17(24)13-7-6-12(22)8-15(13)25-5/h6-11,24-25H,1-5H3,(H,27,30)/b24-17-
• InChIKey: RLRJOUDRZPMYLH-ULJHMMPZSA-N
• XLogP: 4.57
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605561) is [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

What is the SMILES notation for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The canonical SMILES for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)C(C)(C)C)cn2SF)c1ccc(F)cc1NC.

What is the InChIKey of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The InChIKey is RLRJOUDRZPMYLH-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-11(21(2,3)4)27-20(30)14-10-29(31-23)19-18(14)28-16(9-26-19)17(24)13-7-6-12(22)8-15(13)25-5/h6-11,24-25H,1-5H3,(H,27,30)/b24-17-.

What are the key properties of [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

[7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 446.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,3-dimethylbutan-2-ylcarbamoyl)-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126605561 — identifiers, structure, computed properties (public domain)

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