[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate

C21H24FN3O3 — CID 123533529

IUPAC[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate
SMILESCC(=O)OCC(C)=C(C=C(C)F)c1cc(Nc2ccc(C)cn2)c(=O)n(C)c1
InChIInChI=1S/C21H24FN3O3/c1-13-6-7-20(23-10-13)24-19-9-17(11-25(5)21(19)27)18(8-15(3)22)14(2)12-28-16(4)26/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeyVALDEEIJZCPDHD-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.04
Rot. Bonds6

About [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate

[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate (PubChem CID 123533529) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate.

Molecular Properties

Compound Name[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate
PubChem CID123533529
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate
SMILESCC(=O)OCC(C)=C(C=C(C)F)c1cc(Nc2ccc(C)cn2)c(=O)n(C)c1
InChIInChI=1S/C21H24FN3O3/c1-13-6-7-20(23-10-13)24-19-9-17(11-25(5)21(19)27)18(8-15(3)22)14(2)12-28-16(4)26/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeyVALDEEIJZCPDHD-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate?
The IUPAC name of [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate (CID 123533529) is [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate.
What is the SMILES notation for [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate?
The canonical SMILES for [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate is CC(=O)OCC(C)=C(C=C(C)F)c1cc(Nc2ccc(C)cn2)c(=O)n(C)c1.
What is the InChIKey of [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate?
The InChIKey is VALDEEIJZCPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13-6-7-20(23-10-13)24-19-9-17(11-25(5)21(19)27)18(8-15(3)22)14(2)12-28-16(4)26/h6-11H,12H2,1-5H3,(H,23,24).
What are the key properties of [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate?
[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate has a molecular weight of 385.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate is sourced from PubChem (CID 123533529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).