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

C21H27FN3O2+ — CID 91895729

IUPAC[(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O
InChIInChI=1S/C21H26FN3O2/c1-3-24-12-17(8-9-19(24)26)16-6-4-15(5-7-16)14(2)20(23)21(27)25-11-10-18(22)13-25/h4-9,12,14,18,20H,3,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyQUYVQBJDAOEGJA-DCPHZVHLSA-O
MW372.46 g/mol
LogP1.82
Rot. Bonds5

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

[(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895729) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895729
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O
InChIInChI=1S/C21H26FN3O2/c1-3-24-12-17(8-9-19(24)26)16-6-4-15(5-7-16)14(2)20(23)21(27)25-11-10-18(22)13-25/h4-9,12,14,18,20H,3,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyQUYVQBJDAOEGJA-DCPHZVHLSA-O
XLogP1.82
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895729) is [(2S,3S)-3-[4-(1-ethyl-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-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CCn1cc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.
What is the InChIKey of [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is QUYVQBJDAOEGJA-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-3-24-12-17(8-9-19(24)26)16-6-4-15(5-7-16)14(2)20(23)21(27)25-11-10-18(22)13-25/h4-9,12,14,18,20H,3,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 372.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).