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

C29H23F4N3O5 — CID 122603410

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

[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate (PubChem CID 122603410) has the molecular formula C29H23F4N3O5 and a molecular weight of 569.51 g/mol. Its IUPAC name is [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate.

Molecular Properties

• Compound Name: [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
• PubChem CID: 122603410
• Molecular Formula: C29H23F4N3O5
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.16
• IUPAC Name: [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
• SMILES: Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCNOC(=O)Cc2ccccc2)cc1F
• InChI: InChI=1S/C29H23F4N3O5/c30-18-7-8-20(22(31)14-18)28(39)21-9-10-25(37)36(29(21)34)27-23(32)15-19(16-24(27)33)40-12-4-11-35-41-26(38)13-17-5-2-1-3-6-17/h1-3,5-10,14-16,35H,4,11-13,34H2
• InChIKey: RGSBLRBLDFQWDT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate?

The IUPAC name of [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate (CID 122603410) is [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate.

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

The canonical SMILES for [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCNOC(=O)Cc2ccccc2)cc1F.

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

The InChIKey is RGSBLRBLDFQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O5/c30-18-7-8-20(22(31)14-18)28(39)21-9-10-25(37)36(29(21)34)27-23(32)15-19(16-24(27)33)40-12-4-11-35-41-26(38)13-17-5-2-1-3-6-17/h1-3,5-10,14-16,35H,4,11-13,34H2.

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

[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate has a molecular weight of 569.51 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate is sourced from PubChem (CID 122603410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).