4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid

C26H24F4N4O5 — CID 91213123

About 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid

4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid (PubChem CID 91213123) has the molecular formula C26H24F4N4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
• PubChem CID: 91213123
• Molecular Formula: C26H24F4N4O5
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.17
• IUPAC Name: 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
• SMILES: Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCN2CCNC(C(=O)O)C2)cc1F
• InChI: InChI=1S/C26H24F4N4O5/c27-14-2-3-16(18(28)10-14)24(36)17-4-5-22(35)34(25(17)31)23-19(29)11-15(12-20(23)30)39-9-1-7-33-8-6-32-21(13-33)26(37)38/h2-5,10-12,21,32H,1,6-9,13,31H2,(H,37,38)
• InChIKey: VFPUAZUIVLBQAU-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
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 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid?

The IUPAC name of 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid (CID 91213123) is 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid.

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

The canonical SMILES for 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCN2CCNC(C(=O)O)C2)cc1F.

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

The InChIKey is VFPUAZUIVLBQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O5/c27-14-2-3-16(18(28)10-14)24(36)17-4-5-22(35)34(25(17)31)23-19(29)11-15(12-20(23)30)39-9-1-7-33-8-6-32-21(13-33)26(37)38/h2-5,10-12,21,32H,1,6-9,13,31H2,(H,37,38).

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

4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid has a molecular weight of 548.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 91213123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).