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

C20H24F2N3O2+ — CID 91895734

IUPAC[(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H23F2N3O2/c1-12(18(23)20(27)25-10-9-15(21)11-25)13-3-5-14(6-4-13)16-7-8-17(26)24(2)19(16)22/h3-8,12,15,18H,9-11,23H2,1-2H3/p+1/t12-,15-,18-/m0/s1
InChIKeyKDYJFWGMCRMZNU-QITLCBANSA-O
MW376.43 g/mol
LogP1.48
Rot. Bonds4

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

[(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895734) has the molecular formula C20H24F2N3O2+ and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895734
Molecular FormulaC20H24F2N3O2+
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name[(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H23F2N3O2/c1-12(18(23)20(27)25-10-9-15(21)11-25)13-3-5-14(6-4-13)16-7-8-17(26)24(2)19(16)22/h3-8,12,15,18H,9-11,23H2,1-2H3/p+1/t12-,15-,18-/m0/s1
InChIKeyKDYJFWGMCRMZNU-QITLCBANSA-O
XLogP1.48
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895734) is [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is KDYJFWGMCRMZNU-QITLCBANSA-O. The full InChI is InChI=1S/C20H23F2N3O2/c1-12(18(23)20(27)25-10-9-15(21)11-25)13-3-5-14(6-4-13)16-7-8-17(26)24(2)19(16)22/h3-8,12,15,18H,9-11,23H2,1-2H3/p+1/t12-,15-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 376.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(2-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).