2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol

C26H31F3N8OS — CID 169266318

About 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol

2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol (PubChem CID 169266318) has the molecular formula C26H31F3N8OS and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol.

Molecular Properties

• Compound Name: 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol
• PubChem CID: 169266318
• Molecular Formula: C26H31F3N8OS
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol
• SMILES: OCCSNc1cc(N2CCC3(CC2)CC3)c(-n2cc(-c3cncc(N4CCC(F)(F)CC4)n3)nn2)cc1F
• InChI: InChI=1S/C26H31F3N8OS/c27-18-13-23(22(14-19(18)33-39-12-11-38)35-7-3-25(1-2-25)4-8-35)37-17-21(32-34-37)20-15-30-16-24(31-20)36-9-5-26(28,29)6-10-36/h13-17,33,38H,1-12H2
• InChIKey: WFCZACOLMNAQBT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol?

The IUPAC name of 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol (CID 169266318) is 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol.

What is the SMILES notation for 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol?

The canonical SMILES for 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol is OCCSNc1cc(N2CCC3(CC2)CC3)c(-n2cc(-c3cncc(N4CCC(F)(F)CC4)n3)nn2)cc1F.

What is the InChIKey of 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol?

The InChIKey is WFCZACOLMNAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8OS/c27-18-13-23(22(14-19(18)33-39-12-11-38)35-7-3-25(1-2-25)4-8-35)37-17-21(32-34-37)20-15-30-16-24(31-20)36-9-5-26(28,29)6-10-36/h13-17,33,38H,1-12H2.

What are the key properties of 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol?

2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol has a molecular weight of 560.65 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]triazol-1-yl]-2-fluoroanilino]sulfanylethanol is sourced from PubChem (CID 169266318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).