[2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile

C26H26ClFN8O2S — CID 144540259

About [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile

[2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile (PubChem CID 144540259) has the molecular formula C26H26ClFN8O2S and a molecular weight of 569.07 g/mol. Its IUPAC name is [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile
• PubChem CID: 144540259
• Molecular Formula: C26H26ClFN8O2S
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.16
• IUPAC Name: [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile
• SMILES: C[C@H](NC(=O)c1cn(SF)c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C1CC1.N#CC1CCN(C=O)CC1
• InChI: InChI=1S/C19H16ClFN6OS.C7H10N2O/c1-10(11-2-3-11)24-19(28)14-9-26(29-21)18-17(14)25-16(8-22-18)27-15-5-4-13(20)6-12(15)7-23-27;8-5-7-1-3-9(6-10)4-2-7/h4-11H,2-3H2,1H3,(H,24,28);6-7H,1-4H2/t10-;/m0./s1
• InChIKey: OKJIBACCFXVNGZ-PPHPATTJSA-N
• XLogP: 4.71
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile?

The IUPAC name of [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile (CID 144540259) is [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile.

What is the SMILES notation for [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile?

The canonical SMILES for [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile is C[C@H](NC(=O)c1cn(SF)c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C1CC1.N#CC1CCN(C=O)CC1.

What is the InChIKey of [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile?

The InChIKey is OKJIBACCFXVNGZ-PPHPATTJSA-N. The full InChI is InChI=1S/C19H16ClFN6OS.C7H10N2O/c1-10(11-2-3-11)24-19(28)14-9-26(29-21)18-17(14)25-16(8-22-18)27-15-5-4-13(20)6-12(15)7-23-27;8-5-7-1-3-9(6-10)4-2-7/h4-11H,2-3H2,1H3,(H,24,28);6-7H,1-4H2/t10-;/m0./s1.

What are the key properties of [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile?

[2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile has a molecular weight of 569.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloroindazol-1-yl)-7-[[(1S)-1-cyclopropylethyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;1-formylpiperidine-4-carbonitrile is sourced from PubChem (CID 144540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).