ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C22H27F3N6OS — CID 144540582

About ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144540582) has the molecular formula C22H27F3N6OS and a molecular weight of 480.56 g/mol. Its IUPAC name is ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 144540582
• Molecular Formula: C22H27F3N6OS
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.19
• IUPAC Name: ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: CC.[H]/N=C(\c1cnc2c(n1)c(C(=O)N[C@H](C)C(C)(C)F)cn2SF)c1ccc(F)cc1NC
• InChI: InChI=1S/C20H21F3N6OS.C2H6/c1-10(20(2,3)22)27-19(30)13-9-29(31-23)18-17(13)28-15(8-26-18)16(24)12-6-5-11(21)7-14(12)25-4;1-2/h5-10,24-25H,1-4H3,(H,27,30);1-2H3/b24-16-;/t10-;/m1./s1
• InChIKey: FLPJMGQUGFBISL-WHWIETTLSA-N
• XLogP: 5.30
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.30
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 ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144540582) is ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

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

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

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

The InChIKey is FLPJMGQUGFBISL-WHWIETTLSA-N. The full InChI is InChI=1S/C20H21F3N6OS.C2H6/c1-10(20(2,3)22)27-19(30)13-9-29(31-23)18-17(13)28-15(8-26-18)16(24)12-6-5-11(21)7-14(12)25-4;1-2/h5-10,24-25H,1-4H3,(H,27,30);1-2H3/b24-16-;/t10-;/m1./s1.

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

ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 480.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144540582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).