2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid

C25H23F4N3O5 — CID 66922904

About 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid

2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid (PubChem CID 66922904) has the molecular formula C25H23F4N3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
• PubChem CID: 66922904
• Molecular Formula: C25H23F4N3O5
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
• SMILES: CC(C)(NCCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O
• InChI: InChI=1S/C25H23F4N3O5/c1-25(2,24(35)36)31-8-3-9-37-14-11-18(28)21(19(29)12-14)32-20(33)7-6-16(23(32)30)22(34)15-5-4-13(26)10-17(15)27/h4-7,10-12,31H,3,8-9,30H2,1-2H3,(H,35,36)
• InChIKey: OHHCMSSCPQHASC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
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 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid (CID 66922904) is 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid is CC(C)(NCCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O.

What is the InChIKey of 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid?

The InChIKey is OHHCMSSCPQHASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O5/c1-25(2,24(35)36)31-8-3-9-37-14-11-18(28)21(19(29)12-14)32-20(33)7-6-16(23(32)30)22(34)15-5-4-13(26)10-17(15)27/h4-7,10-12,31H,3,8-9,30H2,1-2H3,(H,35,36).

What are the key properties of 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid?

2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid has a molecular weight of 521.47 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid is sourced from PubChem (CID 66922904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).