[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C20H17F2N7O2S — CID 144540365

About [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144540365) has the molecular formula C20H17F2N7O2S and a molecular weight of 457.47 g/mol. Its IUPAC name is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 144540365
• Molecular Formula: C20H17F2N7O2S
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.11
• IUPAC Name: [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)c1cocn1)cn2SF)c1ccc(F)cc1NC
• InChI: InChI=1S/C20H17F2N7O2S/c1-10(16-8-31-9-26-16)27-20(30)13-7-29(32-22)19-18(13)28-15(6-25-19)17(23)12-4-3-11(21)5-14(12)24-2/h3-10,23-24H,1-2H3,(H,27,30)/b23-17-
• InChIKey: LBQWVIAHODLXAU-QJOMJCCJSA-N
• XLogP: 3.89
• TPSA: 121.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144540365) is [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

What is the SMILES notation for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The canonical SMILES for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)c1cocn1)cn2SF)c1ccc(F)cc1NC.

What is the InChIKey of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The InChIKey is LBQWVIAHODLXAU-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H17F2N7O2S/c1-10(16-8-31-9-26-16)27-20(30)13-7-29(32-22)19-18(13)28-15(6-25-19)17(23)12-4-3-11(21)5-14(12)24-2/h3-10,23-24H,1-2H3,(H,27,30)/b23-17-.

What are the key properties of [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 457.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144540365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).