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

C23H30BrF2N5OSi — CID 170950059

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

4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide (PubChem CID 170950059) has the molecular formula C23H30BrF2N5OSi and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
• PubChem CID: 170950059
• Molecular Formula: C23H30BrF2N5OSi
• Molecular Weight: 538.51 g/mol
• Exact Mass: 537.14
• IUPAC Name: 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(Br)cc2N2CC[Si](C)(C)CC2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C23H30BrF2N5OSi/c1-16-14-20(29-22(27-16)31-8-6-23(25,26)7-9-31)28-21(32)18-5-4-17(24)15-19(18)30-10-12-33(2,3)13-11-30/h4-5,14-15H,6-13H2,1-3H3,(H,27,28,29,32)
• InChIKey: XXMGXCCBALTVHM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide (CID 170950059) is 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide.

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

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

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

The InChIKey is XXMGXCCBALTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF2N5OSi/c1-16-14-20(29-22(27-16)31-8-6-23(25,26)7-9-31)28-21(32)18-5-4-17(24)15-19(18)30-10-12-33(2,3)13-11-30/h4-5,14-15H,6-13H2,1-3H3,(H,27,28,29,32).

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

4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)benzamide is sourced from PubChem (CID 170950059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).