[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H25F2N4O4S+ — CID 44629662

IUPAC[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1
InChIInChI=1S/C20H24F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
InChIKeyFSNIVKZQDIWUIY-NUTKFTJISA-O
MW455.51 g/mol
LogP1.34
Rot. Bonds7

About [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 44629662) has the molecular formula C20H25F2N4O4S+ and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID44629662
Molecular FormulaC20H25F2N4O4S+
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Name[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1
InChIInChI=1S/C20H24F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
InChIKeyFSNIVKZQDIWUIY-NUTKFTJISA-O
XLogP1.34
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 44629662) is [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1.
What is the InChIKey of [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is FSNIVKZQDIWUIY-NUTKFTJISA-O. The full InChI is InChI=1S/C20H24F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1.
What are the key properties of [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 455.51 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 44629662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).