N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide

C21H19F2N7O3S — CID 176830686

About N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide

N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide (PubChem CID 176830686) has the molecular formula C21H19F2N7O3S and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide
• PubChem CID: 176830686
• Molecular Formula: C21H19F2N7O3S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide
• SMILES: Cc1nc(N2CC(F)(F)C2)nc(C)c1Oc1nc(-c2cncc(C#N)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C21H19F2N7O3S/c1-12-18(13(2)27-20(26-12)30-10-21(22,23)11-30)33-19-17(29-34(3,31)32)5-4-16(28-19)15-6-14(7-24)8-25-9-15/h4-6,8-9,29H,10-11H2,1-3H3
• InChIKey: FVZWMBITJNDBKB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide (CID 176830686) is N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide is Cc1nc(N2CC(F)(F)C2)nc(C)c1Oc1nc(-c2cncc(C#N)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide?

The InChIKey is FVZWMBITJNDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3S/c1-12-18(13(2)27-20(26-12)30-10-21(22,23)11-30)33-19-17(29-34(3,31)32)5-4-16(28-19)15-6-14(7-24)8-25-9-15/h4-6,8-9,29H,10-11H2,1-3H3.

What are the key properties of N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide?

N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide has a molecular weight of 487.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-cyano-3-pyridinyl)-2-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidin-5-yl]oxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 176830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).