6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid

C38H51FN2O7S — CID 170650800

About 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid

6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 170650800) has the molecular formula C38H51FN2O7S and a molecular weight of 698.90 g/mol. Its IUPAC name is 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid
• PubChem CID: 170650800
• Molecular Formula: C38H51FN2O7S
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.34
• IUPAC Name: 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C38H51FN2O7S/c1-38(2,3)48-36(42)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29-27-32(22-25-34(29)39)47-31-20-23-33(24-21-31)49(45,46)41-35-26-19-30(28-40-35)37(43)44/h19-28H,4-18H2,1-3H3,(H,40,41)(H,43,44)
• InChIKey: DWKFEJXNCXIQOM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid (CID 170650800) is 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid?

The InChIKey is DWKFEJXNCXIQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN2O7S/c1-38(2,3)48-36(42)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29-27-32(22-25-34(29)39)47-31-20-23-33(24-21-31)49(45,46)41-35-26-19-30(28-40-35)37(43)44/h19-28H,4-18H2,1-3H3,(H,40,41)(H,43,44).

What are the key properties of 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid?

6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 698.90 g/mol, XLogP of 9.86, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 170650800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).