[4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate

C25H20ClF2N4O8P — CID 155006610

About [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate

[4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate (PubChem CID 155006610) has the molecular formula C25H20ClF2N4O8P and a molecular weight of 608.88 g/mol. Its IUPAC name is [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate
• PubChem CID: 155006610
• Molecular Formula: C25H20ClF2N4O8P
• Molecular Weight: 608.88 g/mol
• Exact Mass: 608.07
• IUPAC Name: [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate
• SMILES: CCOc1ccn(-c2ccc(OP(=O)(O)O)c(F)c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
• InChI: InChI=1S/C25H20ClF2N4O8P/c1-2-38-19-8-10-32(14-4-6-18(16(28)12-14)40-41(35,36)37)25(34)21(19)24(33)31-13-3-5-17(15(27)11-13)39-20-7-9-30-23(29)22(20)26/h3-12H,2H2,1H3,(H2,29,30)(H,31,33)(H2,35,36,37)
• InChIKey: LJFLLGYLKCFHMO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.88
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate?

The IUPAC name of [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate (CID 155006610) is [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate?

The canonical SMILES for [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate is CCOc1ccn(-c2ccc(OP(=O)(O)O)c(F)c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.

What is the InChIKey of [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate?

The InChIKey is LJFLLGYLKCFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N4O8P/c1-2-38-19-8-10-32(14-4-6-18(16(28)12-14)40-41(35,36)37)25(34)21(19)24(33)31-13-3-5-17(15(27)11-13)39-20-7-9-30-23(29)22(20)26/h3-12H,2H2,1H3,(H2,29,30)(H,31,33)(H2,35,36,37).

What are the key properties of [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate?

[4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate has a molecular weight of 608.88 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate is sourced from PubChem (CID 155006610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).