2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid

C28H30FN5O10S — CID 161234002

About 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid

2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid (PubChem CID 161234002) has the molecular formula C28H30FN5O10S and a molecular weight of 647.64 g/mol. Its IUPAC name is 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid
• PubChem CID: 161234002
• Molecular Formula: C28H30FN5O10S
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.17
• IUPAC Name: 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid
• SMILES: CC(=O)COCCNC(=O)COCCNC(=O)c1cnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(CC(=O)O)c3)cc2)nc1
• InChI: InChI=1S/C28H30FN5O10S/c1-18(35)16-42-10-8-30-25(36)17-43-11-9-31-27(39)20-14-32-28(33-15-20)34-45(40,41)23-5-2-21(3-6-23)44-22-4-7-24(29)19(12-22)13-26(37)38/h2-7,12,14-15H,8-11,13,16-17H2,1H3,(H,30,36)(H,31,39)(H,37,38)(H,32,33,34)
• InChIKey: UZCYJBNQMPOKRC-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 212.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid (CID 161234002) is 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid is CC(=O)COCCNC(=O)COCCNC(=O)c1cnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(CC(=O)O)c3)cc2)nc1.

What is the InChIKey of 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid?

The InChIKey is UZCYJBNQMPOKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O10S/c1-18(35)16-42-10-8-30-25(36)17-43-11-9-31-27(39)20-14-32-28(33-15-20)34-45(40,41)23-5-2-21(3-6-23)44-22-4-7-24(29)19(12-22)13-26(37)38/h2-7,12,14-15H,8-11,13,16-17H2,1H3,(H,30,36)(H,31,39)(H,37,38)(H,32,33,34).

What are the key properties of 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid?

2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid has a molecular weight of 647.64 g/mol, XLogP of 1.30, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-[4-[[5-[2-[2-oxo-2-[2-(2-oxopropoxy)ethylamino]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 161234002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).