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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Related Compounds

2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
CID 162598085
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(4-methylphenyl)butanamide
CID 138656592
2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 122550195
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid
CID 175461433
2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 135205840
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
CID 168873663
(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide
CID 157299395
4-(5-chloro-2-propanoylphenyl)-1-ethyl-5-methoxypyridin-2-one
CID 138656501
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704

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).