[2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile

C24H23ClFN7O2S — CID 144540472

About [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile

[2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile (PubChem CID 144540472) has the molecular formula C24H23ClFN7O2S and a molecular weight of 528.01 g/mol. Its IUPAC name is [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile
• PubChem CID: 144540472
• Molecular Formula: C24H23ClFN7O2S
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.13
• IUPAC Name: [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile
• SMILES: CC(C)NC(=O)c1cn(SF)c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12.N#CC1CN(C=O)C1
• InChI: InChI=1S/C19H17ClFN5OS.C5H6N2O/c1-10(2)23-19(27)14-9-26(28-21)18-17(14)24-15(7-22-18)13-8-25(3)16-6-11(20)4-5-12(13)16;6-1-5-2-7(3-5)4-8/h4-10H,1-3H3,(H,23,27);4-5H,2-3H2
• InChIKey: ZQRLNLNBOWXGCP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 108.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile?

The IUPAC name of [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile (CID 144540472) is [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile.

What is the SMILES notation for [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile?

The canonical SMILES for [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile is CC(C)NC(=O)c1cn(SF)c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12.N#CC1CN(C=O)C1.

What is the InChIKey of [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile?

The InChIKey is ZQRLNLNBOWXGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5OS.C5H6N2O/c1-10(2)23-19(27)14-9-26(28-21)18-17(14)24-15(7-22-18)13-8-25(3)16-6-11(20)4-5-12(13)16;6-1-5-2-7(3-5)4-8/h4-10H,1-3H3,(H,23,27);4-5H,2-3H2.

What are the key properties of [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile?

[2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile has a molecular weight of 528.01 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-chloro-1-methylindol-3-yl)-7-(propan-2-ylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylazetidine-3-carbonitrile is sourced from PubChem (CID 144540472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).