5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one

C20H24FN3O2 — CID 67553024

IUPAC5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H24FN3O2/c1-13(19(22)20(26)24-10-9-17(21)12-24)14-3-5-15(6-4-14)16-7-8-18(25)23(2)11-16/h3-8,11,13,17,19H,9-10,12,22H2,1-2H3/t13-,17-,19?/m0/s1
InChIKeyZYMFCZFFLPVIAM-PJQJERBESA-N
MW357.43 g/mol
LogP2.05
Rot. Bonds4

About 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one

5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 67553024) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
PubChem CID67553024
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H24FN3O2/c1-13(19(22)20(26)24-10-9-17(21)12-24)14-3-5-15(6-4-14)16-7-8-18(25)23(2)11-16/h3-8,11,13,17,19H,9-10,12,22H2,1-2H3/t13-,17-,19?/m0/s1
InChIKeyZYMFCZFFLPVIAM-PJQJERBESA-N
XLogP2.05
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 21071731
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]carbamate
CID 69373564
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 91895737
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
CID 23645395
3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 135518358
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
CID 91895835

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one (CID 67553024) is 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is ZYMFCZFFLPVIAM-PJQJERBESA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13(19(22)20(26)24-10-9-17(21)12-24)14-3-5-15(6-4-14)16-7-8-18(25)23(2)11-16/h3-8,11,13,17,19H,9-10,12,22H2,1-2H3/t13-,17-,19?/m0/s1.
What are the key properties of 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 357.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 67553024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).