2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid

C31H28F3N3O5 — CID 67444973

About 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid

2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid (PubChem CID 67444973) has the molecular formula C31H28F3N3O5 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid
• PubChem CID: 67444973
• Molecular Formula: C31H28F3N3O5
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid
• SMILES: Cc1cc(C(=O)c2ccc(=O)n(-c3c(F)cc(OCCCNC(Cc4ccccc4)C(=O)O)cc3F)c2N)ccc1F
• InChI: InChI=1S/C31H28F3N3O5/c1-18-14-20(8-10-23(18)32)29(39)22-9-11-27(38)37(30(22)35)28-24(33)16-21(17-25(28)34)42-13-5-12-36-26(31(40)41)15-19-6-3-2-4-7-19/h2-4,6-11,14,16-17,26,36H,5,12-13,15,35H2,1H3,(H,40,41)
• InChIKey: XEFNGKURWHJGFU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.43
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-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid (CID 67444973) is 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid is Cc1cc(C(=O)c2ccc(=O)n(-c3c(F)cc(OCCCNC(Cc4ccccc4)C(=O)O)cc3F)c2N)ccc1F.

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

The InChIKey is XEFNGKURWHJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O5/c1-18-14-20(8-10-23(18)32)29(39)22-9-11-27(38)37(30(22)35)28-24(33)16-21(17-25(28)34)42-13-5-12-36-26(31(40)41)15-19-6-3-2-4-7-19/h2-4,6-11,14,16-17,26,36H,5,12-13,15,35H2,1H3,(H,40,41).

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

2-[3-[4-[2-amino-3-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid has a molecular weight of 579.58 g/mol, XLogP of 4.43, 12 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-(4-fluoro-3-methylbenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67444973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).