2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid

C20H19ClF2N2O5 — CID 147065707

IUPAC2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C(N)=CC(=O)C(F)F)cc1=O
InChIInChI=1S/C20H19ClF2N2O5/c1-3-15(20(28)29)25-9-17(30-2)13(7-18(25)27)12-6-10(21)4-5-11(12)14(24)8-16(26)19(22)23/h4-9,15,19H,3,24H2,1-2H3,(H,28,29)
InChIKeyLPFNRYJLVKJEFK-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.35
Rot. Bonds8

About 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid

2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid (PubChem CID 147065707) has the molecular formula C20H19ClF2N2O5 and a molecular weight of 440.83 g/mol. Its IUPAC name is 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid
PubChem CID147065707
Molecular FormulaC20H19ClF2N2O5
Molecular Weight440.83 g/mol
Exact Mass440.10
IUPAC Name2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C(N)=CC(=O)C(F)F)cc1=O
InChIInChI=1S/C20H19ClF2N2O5/c1-3-15(20(28)29)25-9-17(30-2)13(7-18(25)27)12-6-10(21)4-5-11(12)14(24)8-16(26)19(22)23/h4-9,15,19H,3,24H2,1-2H3,(H,28,29)
InChIKeyLPFNRYJLVKJEFK-UHFFFAOYSA-N
XLogP3.35
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid?
The IUPAC name of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid (CID 147065707) is 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid?
The canonical SMILES for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid is CCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2C(N)=CC(=O)C(F)F)cc1=O.
What is the InChIKey of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid?
The InChIKey is LPFNRYJLVKJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5/c1-3-15(20(28)29)25-9-17(30-2)13(7-18(25)27)12-6-10(21)4-5-11(12)14(24)8-16(26)19(22)23/h4-9,15,19H,3,24H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid?
2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid has a molecular weight of 440.83 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid is sourced from PubChem (CID 147065707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).