[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate

C29H28ClF2N4O8P — CID 154998159

About [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate

[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate (PubChem CID 154998159) has the molecular formula C29H28ClF2N4O8P and a molecular weight of 664.99 g/mol. Its IUPAC name is [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate.

Molecular Properties

• Compound Name: [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate
• PubChem CID: 154998159
• Molecular Formula: C29H28ClF2N4O8P
• Molecular Weight: 664.99 g/mol
• Exact Mass: 664.13
• IUPAC Name: [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate
• SMILES: CCOc1ccn(-c2ccc(F)c(OP(=O)(OCC)OCC)c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
• InChI: InChI=1S/C29H28ClF2N4O8P/c1-4-40-22-12-14-36(18-8-9-19(31)24(16-18)44-45(39,41-5-2)42-6-3)29(38)25(22)28(37)35-17-7-10-21(20(32)15-17)43-23-11-13-34-27(33)26(23)30/h7-16H,4-6H2,1-3H3,(H2,33,34)(H,35,37)
• InChIKey: KNYXVOHBZUHCGF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.99
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate?

The IUPAC name of [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate (CID 154998159) is [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate.

What is the SMILES notation for [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate?

The canonical SMILES for [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate is CCOc1ccn(-c2ccc(F)c(OP(=O)(OCC)OCC)c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.

What is the InChIKey of [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate?

The InChIKey is KNYXVOHBZUHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N4O8P/c1-4-40-22-12-14-36(18-8-9-19(31)24(16-18)44-45(39,41-5-2)42-6-3)29(38)25(22)28(37)35-17-7-10-21(20(32)15-17)43-23-11-13-34-27(33)26(23)30/h7-16H,4-6H2,1-3H3,(H2,33,34)(H,35,37).

What are the key properties of [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate?

[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate has a molecular weight of 664.99 g/mol, XLogP of 6.75, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate is sourced from PubChem (CID 154998159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).