N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide

C23H31F2N5O3SSi — CID 170950107

About N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide

N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide (PubChem CID 170950107) has the molecular formula C23H31F2N5O3SSi and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide.

Molecular Properties

• Compound Name: N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide
• PubChem CID: 170950107
• Molecular Formula: C23H31F2N5O3SSi
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CC[Si](C)(C)CC2)nc(N2CC(F)(F)C2)c1
• InChI: InChI=1S/C23H31F2N5O3SSi/c1-16-11-20(26-21(12-16)30-14-23(24,25)15-30)27-22(31)18-6-5-17(28-34(2,32)33)13-19(18)29-7-9-35(3,4)10-8-29/h5-6,11-13,28H,7-10,14-15H2,1-4H3,(H,26,27,31)
• InChIKey: AVYUOYGJTQCMGO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide?

The IUPAC name of N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide (CID 170950107) is N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide.

What is the SMILES notation for N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide?

The canonical SMILES for N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide is Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CC[Si](C)(C)CC2)nc(N2CC(F)(F)C2)c1.

What is the InChIKey of N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide?

The InChIKey is AVYUOYGJTQCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3SSi/c1-16-11-20(26-21(12-16)30-14-23(24,25)15-30)27-22(31)18-6-5-17(28-34(2,32)33)13-19(18)29-7-9-35(3,4)10-8-29/h5-6,11-13,28H,7-10,14-15H2,1-4H3,(H,26,27,31).

What are the key properties of N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide?

N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide has a molecular weight of 523.68 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 170950107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).