N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

C25H36F2N6O4SSi — CID 170950389

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170950389) has the molecular formula C25H36F2N6O4SSi and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170950389
• Molecular Formula: C25H36F2N6O4SSi
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CC[Si](C)(C)CC2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C25H36F2N6O4SSi/c1-18-16-22(30-24(28-18)33-8-6-25(26,27)7-9-33)29-23(35)20-5-4-19(31-38(36,37)13-12-34)17-21(20)32-10-14-39(2,3)15-11-32/h4-5,16-17,31,34H,6-15H2,1-3H3,(H,28,29,30,35)
• InChIKey: PLIFHICLMREKRJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170950389) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CC[Si](C)(C)CC2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is PLIFHICLMREKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N6O4SSi/c1-18-16-22(30-24(28-18)33-8-6-25(26,27)7-9-33)29-23(35)20-5-4-19(31-38(36,37)13-12-34)17-21(20)32-10-14-39(2,3)15-11-32/h4-5,16-17,31,34H,6-15H2,1-3H3,(H,28,29,30,35).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 582.75 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170950389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).