[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium

C20H25FN3O2+ — CID 91895728

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])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/p+1/t13-,17-,19-/m0/s1
InChIKeyZYMFCZFFLPVIAM-IXDGSTSKSA-O
MW358.44 g/mol
LogP1.34
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895728) has the molecular formula C20H25FN3O2+ and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895728
Molecular FormulaC20H25FN3O2+
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])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/p+1/t13-,17-,19-/m0/s1
InChIKeyZYMFCZFFLPVIAM-IXDGSTSKSA-O
XLogP1.34
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
(2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine
CID 16755651
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
CID 25271577
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 10250452
(2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 11595565
(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645374
(2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645376
(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645377
Phenylalanine derived inhibitor, 3
CID 23647691
Phenylalanine derived inhibitor, 4
CID 23647692
Cyclohexylalanine derived inhibitor, 21
CID 23647723

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895728) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is ZYMFCZFFLPVIAM-IXDGSTSKSA-O. 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/p+1/t13-,17-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 358.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).