3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium

C21H26ClFN3O3+ — CID 7233778

IUPAC3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O
InChIInChI=1S/C21H25ClFN3O3/c1-3-25(4-2)13-5-12-24-21(29)19(26-14-16(22)8-11-18(26)27)20(28)15-6-9-17(23)10-7-15/h6-11,14,19H,3-5,12-13H2,1-2H3,(H,24,29)/p+1/t19-/m0/s1
InChIKeyFNDOYLQRKSIGAV-IBGZPJMESA-O
MW422.91 g/mol
LogP1.50
Rot. Bonds10

About 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium

3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium (PubChem CID 7233778) has the molecular formula C21H26ClFN3O3+ and a molecular weight of 422.91 g/mol. Its IUPAC name is 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
PubChem CID7233778
Molecular FormulaC21H26ClFN3O3+
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O
InChIInChI=1S/C21H25ClFN3O3/c1-3-25(4-2)13-5-12-24-21(29)19(26-14-16(22)8-11-18(26)27)20(28)15-6-9-17(23)10-7-15/h6-11,14,19H,3-5,12-13H2,1-2H3,(H,24,29)/p+1/t19-/m0/s1
InChIKeyFNDOYLQRKSIGAV-IBGZPJMESA-O
XLogP1.50
TPSA72.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]amino]ethyl-dimethylazanium
CID 7317027
2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 3160495
(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 7317685
2-(5-chloro-2-oxo-1-pyridinyl)-N-(2-methoxyethyl)-3-oxo-3-phenylpropanamide
CID 3973125
2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
CID 7233749
2-[[(2R)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
CID 7233747
(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
CID 7324264
N-tert-butyl-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
CID 3924958
1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 3970669
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 7317693
(2S)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 7324233
(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 7317635

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium?
The IUPAC name of 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium (CID 7233778) is 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium.
What is the SMILES notation for 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium?
The canonical SMILES for 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium is CC[NH+](CC)CCCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O.
What is the InChIKey of 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium?
The InChIKey is FNDOYLQRKSIGAV-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25ClFN3O3/c1-3-25(4-2)13-5-12-24-21(29)19(26-14-16(22)8-11-18(26)27)20(28)15-6-9-17(23)10-7-15/h6-11,14,19H,3-5,12-13H2,1-2H3,(H,24,29)/p+1/t19-/m0/s1.
What are the key properties of 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium?
3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium has a molecular weight of 422.91 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium is sourced from PubChem (CID 7233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).