3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one

C20H24F2N2O5 — CID 175283231

IUPAC3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one
SMILESCCOc1cn(CC(OC)OC)cc(C(=O)C(N)Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H24F2N2O5/c1-4-29-17-10-24(11-18(27-2)28-3)9-14(20(17)26)19(25)16(23)7-12-5-6-13(21)8-15(12)22/h5-6,8-10,16,18H,4,7,11,23H2,1-3H3
InChIKeyCYKNNUJQFBGNCA-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.90
Rot. Bonds10

About 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one

3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one (PubChem CID 175283231) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one.

Molecular Properties

Compound Name3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one
PubChem CID175283231
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one
SMILESCCOc1cn(CC(OC)OC)cc(C(=O)C(N)Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H24F2N2O5/c1-4-29-17-10-24(11-18(27-2)28-3)9-14(20(17)26)19(25)16(23)7-12-5-6-13(21)8-15(12)22/h5-6,8-10,16,18H,4,7,11,23H2,1-3H3
InChIKeyCYKNNUJQFBGNCA-UHFFFAOYSA-N
XLogP1.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one?
The IUPAC name of 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one (CID 175283231) is 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one.
What is the SMILES notation for 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one?
The canonical SMILES for 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one is CCOc1cn(CC(OC)OC)cc(C(=O)C(N)Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one?
The InChIKey is CYKNNUJQFBGNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-4-29-17-10-24(11-18(27-2)28-3)9-14(20(17)26)19(25)16(23)7-12-5-6-13(21)8-15(12)22/h5-6,8-10,16,18H,4,7,11,23H2,1-3H3.
What are the key properties of 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one?
3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one has a molecular weight of 410.42 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(2,4-difluorophenyl)propanoyl]-1-(2,2-dimethoxyethyl)-5-ethoxypyridin-4-one is sourced from PubChem (CID 175283231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).