[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C21H24F2N6O2S — CID 126605716

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

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605716) has the molecular formula C21H24F2N6O2S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 126605716
• Molecular Formula: C21H24F2N6O2S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.16
• IUPAC Name: [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)CC(C)(C)O)cn2SF)c1ccc(F)cc1NC
• InChI: InChI=1S/C21H24F2N6O2S/c1-11(8-21(2,3)31)27-20(30)14-10-29(32-23)19-18(14)28-16(9-26-19)17(24)13-6-5-12(22)7-15(13)25-4/h5-7,9-11,24-25,31H,8H2,1-4H3,(H,27,30)/b24-17-
• InChIKey: CGGGIDFDEZKUJQ-ULJHMMPZSA-N
• XLogP: 3.69
• TPSA: 115.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605716) is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

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

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

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

The InChIKey is CGGGIDFDEZKUJQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H24F2N6O2S/c1-11(8-21(2,3)31)27-20(30)14-10-29(32-23)19-18(14)28-16(9-26-19)17(24)13-6-5-12(22)7-15(13)25-4/h5-7,9-11,24-25,31H,8H2,1-4H3,(H,27,30)/b24-17-.

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

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 462.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[(4-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).