2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid

C28H32FN3O7S — CID 162776485

About 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid

2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 162776485) has the molecular formula C28H32FN3O7S and a molecular weight of 573.64 g/mol. Its IUPAC name is 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 162776485
• Molecular Formula: C28H32FN3O7S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)NCc3ncc(C(=O)O)cn3)cc2)ccc1F
• InChI: InChI=1S/C28H32FN3O7S/c1-28(2,3)39-26(33)8-6-4-5-7-19-15-22(11-14-24(19)29)38-21-9-12-23(13-10-21)40(36,37)32-18-25-30-16-20(17-31-25)27(34)35/h9-17,32H,4-8,18H2,1-3H3,(H,34,35)
• InChIKey: MLCQZZHLIZYQPT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.03
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-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid (CID 162776485) is 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(=O)(=O)NCc3ncc(C(=O)O)cn3)cc2)ccc1F.

What is the InChIKey of 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid?

The InChIKey is MLCQZZHLIZYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O7S/c1-28(2,3)39-26(33)8-6-4-5-7-19-15-22(11-14-24(19)29)38-21-9-12-23(13-10-21)40(36,37)32-18-25-30-16-20(17-31-25)27(34)35/h9-17,32H,4-8,18H2,1-3H3,(H,34,35).

What are the key properties of 2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid?

2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 573.64 g/mol, XLogP of 5.03, 13 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-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162776485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).