2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C22H22FN5O3S — CID 176709875

About 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709875) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
• PubChem CID: 176709875
• Molecular Formula: C22H22FN5O3S
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
• SMILES: COCCOc1ccc(-c2c(C#N)c(SCC3COC3)nc(N3CC(F)C3)c2C#N)nc1
• InChI: InChI=1S/C22H22FN5O3S/c1-29-4-5-31-16-2-3-19(26-8-16)20-17(6-24)21(28-9-15(23)10-28)27-22(18(20)7-25)32-13-14-11-30-12-14/h2-3,8,14-15H,4-5,9-13H2,1H3
• InChIKey: LVFANCNSHCMZEH-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 104.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709875) is 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(SCC3COC3)nc(N3CC(F)C3)c2C#N)nc1.

What is the InChIKey of 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?

The InChIKey is LVFANCNSHCMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-29-4-5-31-16-2-3-19(26-8-16)20-17(6-24)21(28-9-15(23)10-28)27-22(18(20)7-25)32-13-14-11-30-12-14/h2-3,8,14-15H,4-5,9-13H2,1H3.

What are the key properties of 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?

2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 455.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).