2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid

C31H38FN3O7S — CID 170650751

About 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid

2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid (PubChem CID 170650751) has the molecular formula C31H38FN3O7S and a molecular weight of 615.72 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
• PubChem CID: 170650751
• Molecular Formula: C31H38FN3O7S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.24
• IUPAC Name: 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C31H38FN3O7S/c1-31(2,3)42-28(36)12-10-8-6-4-5-7-9-11-22-19-25(15-18-27(22)32)41-24-13-16-26(17-14-24)43(39,40)35-30-33-20-23(21-34-30)29(37)38/h13-21H,4-12H2,1-3H3,(H,37,38)(H,33,34,35)
• InChIKey: CUXJXZAHEQGWIJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid (CID 170650751) is 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(C(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The InChIKey is CUXJXZAHEQGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O7S/c1-31(2,3)42-28(36)12-10-8-6-4-5-7-9-11-22-19-25(15-18-27(22)32)41-24-13-16-26(17-14-24)43(39,40)35-30-33-20-23(21-34-30)29(37)38/h13-21H,4-12H2,1-3H3,(H,37,38)(H,33,34,35).

What are the key properties of 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid has a molecular weight of 615.72 g/mol, XLogP of 6.91, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 170650751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).