[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C19H20ClFN6O2S — CID 126605691

About [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605691) has the molecular formula C19H20ClFN6O2S and a molecular weight of 450.93 g/mol. Its IUPAC name is [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 126605691
• Molecular Formula: C19H20ClFN6O2S
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.10
• IUPAC Name: [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)[C@H](C)O)cn2SF)c1ccc(Cl)cc1NC
• InChI: InChI=1S/C19H20ClFN6O2S/c1-9(10(2)28)25-19(29)13-8-27(30-21)18-17(13)26-15(7-24-18)16(22)12-5-4-11(20)6-14(12)23-3/h4-10,22-23,28H,1-3H3,(H,25,29)/b22-16-/t9?,10-/m0/s1
• InChIKey: FYRRXNRKSXYSMO-QTQMGPPSSA-N
• XLogP: 3.42
• TPSA: 115.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	3.42
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-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605691) is [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

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

The canonical SMILES for [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)NC(C)[C@H](C)O)cn2SF)c1ccc(Cl)cc1NC.

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

The InChIKey is FYRRXNRKSXYSMO-QTQMGPPSSA-N. The full InChI is InChI=1S/C19H20ClFN6O2S/c1-9(10(2)28)25-19(29)13-8-27(30-21)18-17(13)26-15(7-24-18)16(22)12-5-4-11(20)6-14(12)23-3/h4-10,22-23,28H,1-3H3,(H,25,29)/b22-16-/t9?,10-/m0/s1.

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

[2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 450.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-7-[[(3S)-3-hydroxybutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).