(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

C₂₂H₂₂F₂N₆O₃S — CID 163201921

About (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 163201921) has the molecular formula C₂₂H₂₂F₂N₆O₃S and a molecular weight of 488.52 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
• PubChem CID: 163201921
• Molecular Formula: C₂₂H₂₂F₂N₆O₃S
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.14
• IUPAC Name: (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
• SMILES: CN1CC(CF)(S(=O)(=O)c2ccc(-c3ccc(C4=NO[C@@H](Cn5ccnn5)C4)cc3F)cn2)C1
• InChI: InChI=1S/C22H22F2N6O3S/c1-29-13-22(12-23,14-29)34(31,32)21-5-3-16(10-25-21)18-4-2-15(8-19(18)24)20-9-17(33-27-20)11-30-7-6-26-28-30/h2-8,10,17H,9,11-14H2,1H3/t17-/m1/s1
• InChIKey: UTWLXXXZTBHWBM-QGZVFWFLSA-N
• XLogP: 2.10
• TPSA: 102.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?

The IUPAC name of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 163201921) is (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.

What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?

The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is CN1CC(CF)(S(=O)(=O)c2ccc(-c3ccc(C4=NO[C@@H](Cn5ccnn5)C4)cc3F)cn2)C1.

What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?

The InChIKey is UTWLXXXZTBHWBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N6O3S/c1-29-13-22(12-23,14-29)34(31,32)21-5-3-16(10-25-21)18-4-2-15(8-19(18)24)20-9-17(33-27-20)11-30-7-6-26-28-30/h2-8,10,17H,9,11-14H2,1H3/t17-/m1/s1.

What are the key properties of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?

(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 488.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 163201921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163201921 — identifiers, structure, computed properties (public domain)

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