2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide

C26H33F3N6O4S — CID 171824899

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 171824899) has the molecular formula C26H33F3N6O4S and a molecular weight of 582.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 171824899
• Molecular Formula: C26H33F3N6O4S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2c(F)cc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C26H33F3N6O4S/c1-17-14-21(35-10-6-26(28,29)7-11-35)31-24(30-17)32-23(37)22-19(27)15-18(33-40(38,39)13-12-36)16-20(22)34-8-4-25(2-3-25)5-9-34/h14-16,33,36H,2-13H2,1H3,(H,30,31,32,37)
• InChIKey: SOIVZMRRXZFRCO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide (CID 171824899) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2c(F)cc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is SOIVZMRRXZFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O4S/c1-17-14-21(35-10-6-26(28,29)7-11-35)31-24(30-17)32-23(37)22-19(27)15-18(33-40(38,39)13-12-36)16-20(22)34-8-4-25(2-3-25)5-9-34/h14-16,33,36H,2-13H2,1H3,(H,30,31,32,37).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 582.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 171824899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).