N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide

C26H34F2N8O2S — CID 169266395

About N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide

N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide (PubChem CID 169266395) has the molecular formula C26H34F2N8O2S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide
• PubChem CID: 169266395
• Molecular Formula: C26H34F2N8O2S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide
• SMILES: Cc1cc(-c2cn(-c3ccc(NS(=O)CCO)cc3N3CCC(C)CC3)nn2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H34F2N8O2S/c1-18-5-9-34(10-6-18)24-16-20(32-39(38)14-13-37)3-4-23(24)36-17-22(31-33-36)21-15-19(2)29-25(30-21)35-11-7-26(27,28)8-12-35/h3-4,15-18,32,37H,5-14H2,1-2H3
• InChIKey: ATPCFOMIOXVUMK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide?

The IUPAC name of N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide (CID 169266395) is N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide.

What is the SMILES notation for N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide?

The canonical SMILES for N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide is Cc1cc(-c2cn(-c3ccc(NS(=O)CCO)cc3N3CCC(C)CC3)nn2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide?

The InChIKey is ATPCFOMIOXVUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8O2S/c1-18-5-9-34(10-6-18)24-16-20(32-39(38)14-13-37)3-4-23(24)36-17-22(31-33-36)21-15-19(2)29-25(30-21)35-11-7-26(27,28)8-12-35/h3-4,15-18,32,37H,5-14H2,1-2H3.

What are the key properties of N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide?

N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide has a molecular weight of 560.68 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]triazol-1-yl]-3-(4-methylpiperidin-1-yl)phenyl]-2-hydroxyethanesulfinamide is sourced from PubChem (CID 169266395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).