5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine

C26H26FN2O8S- — CID 134495292

About 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine

5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine (PubChem CID 134495292) has the molecular formula C26H26FN2O8S- and a molecular weight of 545.57 g/mol. Its IUPAC name is 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine.

Molecular Properties

• Compound Name: 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine
• PubChem CID: 134495292
• Molecular Formula: C26H26FN2O8S-
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine
• SMILES: Cn1cc(-c2cc(CCNS(=O)[O-])ccc2Oc2ccc(OC3COC3)cc2F)c(OC2COC2)cc1=O
• InChI: InChI=1S/C26H27FN2O8S/c1-29-11-21(25(10-26(29)30)36-19-14-34-15-19)20-8-16(6-7-28-38(31)32)2-4-23(20)37-24-5-3-17(9-22(24)27)35-18-12-33-13-18/h2-5,8-11,18-19,28H,6-7,12-15H2,1H3,(H,31,32)/p-1
• InChIKey: BFYIOKXHDYOQRB-UHFFFAOYSA-M
• XLogP: 2.47
• TPSA: 120.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine?

The IUPAC name of 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine (CID 134495292) is 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine.

What is the SMILES notation for 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine?

The canonical SMILES for 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine is Cn1cc(-c2cc(CCNS(=O)[O-])ccc2Oc2ccc(OC3COC3)cc2F)c(OC2COC2)cc1=O.

What is the InChIKey of 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine?

The InChIKey is BFYIOKXHDYOQRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27FN2O8S/c1-29-11-21(25(10-26(29)30)36-19-14-34-15-19)20-8-16(6-7-28-38(31)32)2-4-23(20)37-24-5-3-17(9-22(24)27)35-18-12-33-13-18/h2-5,8-11,18-19,28H,6-7,12-15H2,1H3,(H,31,32)/p-1.

What are the key properties of 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine?

5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine has a molecular weight of 545.57 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-fluoro-4-(oxetan-3-yloxy)phenoxy]-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-4-(oxetan-3-yloxy)-2-oxopyridine is sourced from PubChem (CID 134495292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).