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

C23H28FN3O2 — CID 21071731

IUPAC5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(C(CC3CC3)C(N)C(=O)N3CCC(F)C3)cc2)ccc1=O
InChIInChI=1S/C23H28FN3O2/c1-26-13-18(8-9-21(26)28)16-4-6-17(7-5-16)20(12-15-2-3-15)22(25)23(29)27-11-10-19(24)14-27/h4-9,13,15,19-20,22H,2-3,10-12,14,25H2,1H3
InChIKeyLSSZTQHHTJZAEQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.83
Rot. Bonds6

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

5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 21071731) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
PubChem CID21071731
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(C(CC3CC3)C(N)C(=O)N3CCC(F)C3)cc2)ccc1=O
InChIInChI=1S/C23H28FN3O2/c1-26-13-18(8-9-21(26)28)16-4-6-17(7-5-16)20(12-15-2-3-15)22(25)23(29)27-11-10-19(24)14-27/h4-9,13,15,19-20,22H,2-3,10-12,14,25H2,1H3
InChIKeyLSSZTQHHTJZAEQ-UHFFFAOYSA-N
XLogP2.83
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
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
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)-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-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 59218047
[(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
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one (CID 21071731) is 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one is Cn1cc(-c2ccc(C(CC3CC3)C(N)C(=O)N3CCC(F)C3)cc2)ccc1=O.
What is the InChIKey of 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is LSSZTQHHTJZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-26-13-18(8-9-21(26)28)16-4-6-17(7-5-16)20(12-15-2-3-15)22(25)23(29)27-11-10-19(24)14-27/h4-9,13,15,19-20,22H,2-3,10-12,14,25H2,1H3.
What are the key properties of 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one?
5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 397.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-amino-1-cyclopropyl-4-(3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 21071731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).