(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide

C20H23FN3O3+ — CID 7323647

IUPAC(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide
SMILESO=C(NCC[NH+]1CCCC1)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIInChI=1S/C20H22FN3O3/c21-16-8-6-15(7-9-16)19(26)18(24-13-2-1-5-17(24)25)20(27)22-10-14-23-11-3-4-12-23/h1-2,5-9,13,18H,3-4,10-12,14H2,(H,22,27)/p+1/t18-/m0/s1
InChIKeyIGWWDXGAECSOFJ-SFHVURJKSA-O
MW372.42 g/mol
LogP0.21
Rot. Bonds7

About (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide

(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide (PubChem CID 7323647) has the molecular formula C20H23FN3O3+ and a molecular weight of 372.42 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide
PubChem CID7323647
Molecular FormulaC20H23FN3O3+
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide
SMILESO=C(NCC[NH+]1CCCC1)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIInChI=1S/C20H22FN3O3/c21-16-8-6-15(7-9-16)19(26)18(24-13-2-1-5-17(24)25)20(27)22-10-14-23-11-3-4-12-23/h1-2,5-9,13,18H,3-4,10-12,14H2,(H,22,27)/p+1/t18-/m0/s1
InChIKeyIGWWDXGAECSOFJ-SFHVURJKSA-O
XLogP0.21
TPSA72.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 7324233
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
N-tert-butyl-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 5149295
2,2-diphenyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide chloride
CID 44662856
(2R)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 42502735
1-[3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3979678
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
CID 7233778
2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
CID 69277958
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 7346759
(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-N-[2-(dimethylamino)ethyl]-3-oxo-3-phenylpropanamide
CID 7317030

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide (CID 7323647) is (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide is O=C(NCC[NH+]1CCCC1)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide?
The InChIKey is IGWWDXGAECSOFJ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H22FN3O3/c21-16-8-6-15(7-9-16)19(26)18(24-13-2-1-5-17(24)25)20(27)22-10-14-23-11-3-4-12-23/h1-2,5-9,13,18H,3-4,10-12,14H2,(H,22,27)/p+1/t18-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide?
(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide has a molecular weight of 372.42 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide is sourced from PubChem (CID 7323647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).