[7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C25H21Cl2FN8O2S — CID 126605936

About [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 126605936) has the molecular formula C25H21Cl2FN8O2S and a molecular weight of 587.47 g/mol. Its IUPAC name is [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• PubChem CID: 126605936
• Molecular Formula: C25H21Cl2FN8O2S
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.09
• IUPAC Name: [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
• SMILES: N#CC1CCN(C(=O)C(NC(=O)c2cn(SF)c3ncc(-n4ncc5cc(Cl)c(Cl)cc54)nc23)C2CC2)CC1
• InChI: InChI=1S/C25H21Cl2FN8O2S/c26-17-7-15-10-31-36(19(15)8-18(17)27)20-11-30-23-22(32-20)16(12-35(23)39-28)24(37)33-21(14-1-2-14)25(38)34-5-3-13(9-29)4-6-34/h7-8,10-14,21H,1-6H2,(H,33,37)
• InChIKey: XWDNRCINNKKGQR-UHFFFAOYSA-N
• XLogP: 4.73
• 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	587.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The IUPAC name of [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 126605936) is [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

What is the SMILES notation for [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The canonical SMILES for [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is N#CC1CCN(C(=O)C(NC(=O)c2cn(SF)c3ncc(-n4ncc5cc(Cl)c(Cl)cc54)nc23)C2CC2)CC1.

What is the InChIKey of [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

The InChIKey is XWDNRCINNKKGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN8O2S/c26-17-7-15-10-31-36(19(15)8-18(17)27)20-11-30-23-22(32-20)16(12-35(23)39-28)24(37)33-21(14-1-2-14)25(38)34-5-3-13(9-29)4-6-34/h7-8,10-14,21H,1-6H2,(H,33,37).

What are the key properties of [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?

[7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 587.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamoyl]-2-(5,6-dichloroindazol-1-yl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 126605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).