[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium

C22H24FN4O3+ — CID 135559053

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN4O3/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29)/p+1/t13-,18-,19-/m0/s1
InChIKeyYKVGZZSPPYJECO-AGRHKRQWSA-O
MW411.46 g/mol
LogP1.98
Rot. Bonds5

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 135559053) has the molecular formula C22H24FN4O3+ and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID135559053
Molecular FormulaC22H24FN4O3+
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN4O3/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29)/p+1/t13-,18-,19-/m0/s1
InChIKeyYKVGZZSPPYJECO-AGRHKRQWSA-O
XLogP1.98
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium (CID 135559053) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3noc(=O)[nH]3)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]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is YKVGZZSPPYJECO-AGRHKRQWSA-O. The full InChI is InChI=1S/C22H23FN4O3/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29)/p+1/t13-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 411.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 135559053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).