2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate

C22H16F4N2O4 — CID 58138996

IUPAC2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1
InChIInChI=1S/C22H16F4N2O4/c1-11(29)32-7-6-12-8-17(25)20(18(26)9-12)28-19(30)5-4-15(22(28)27)21(31)14-3-2-13(23)10-16(14)24/h2-5,8-10H,6-7,27H2,1H3
InChIKeyQERUYQWQEDDBOE-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate

2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate (PubChem CID 58138996) has the molecular formula C22H16F4N2O4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
PubChem CID58138996
Molecular FormulaC22H16F4N2O4
Molecular Weight448.37 g/mol
Exact Mass448.10
IUPAC Name2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1
InChIInChI=1S/C22H16F4N2O4/c1-11(29)32-7-6-12-8-17(25)20(18(26)9-12)28-19(30)5-4-15(22(28)27)21(31)14-3-2-13(23)10-16(14)24/h2-5,8-10H,6-7,27H2,1H3
InChIKeyQERUYQWQEDDBOE-UHFFFAOYSA-N
XLogP3.31
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate?
The IUPAC name of 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate (CID 58138996) is 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate?
The canonical SMILES for 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate is CC(=O)OCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1.
What is the InChIKey of 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate?
The InChIKey is QERUYQWQEDDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O4/c1-11(29)32-7-6-12-8-17(25)20(18(26)9-12)28-19(30)5-4-15(22(28)27)21(31)14-3-2-13(23)10-16(14)24/h2-5,8-10H,6-7,27H2,1H3.
What are the key properties of 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate?
2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate has a molecular weight of 448.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate is sourced from PubChem (CID 58138996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).