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

C20H26FN4O4S+ — CID 91895859

IUPAC[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-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)cc1
InChIInChI=1S/C20H25FN4O4S/c1-30(27,28)15-6-4-13(5-7-15)18-23-19(29-24-18)16(10-12-2-3-12)17(22)20(26)25-9-8-14(21)11-25/h4-7,12,14,16-17H,2-3,8-11,22H2,1H3/p+1/t14-,16-,17-/m0/s1
InChIKeyWTLFRZGLMDADRS-XIRDDKMYSA-O
MW437.52 g/mol
LogP1.20
Rot. Bonds7

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

[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895859) has the molecular formula C20H26FN4O4S+ and a molecular weight of 437.52 g/mol. Its IUPAC name is [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895859
Molecular FormulaC20H26FN4O4S+
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-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)cc1
InChIInChI=1S/C20H25FN4O4S/c1-30(27,28)15-6-4-13(5-7-15)18-23-19(29-24-18)16(10-12-2-3-12)17(22)20(26)25-9-8-14(21)11-25/h4-7,12,14,16-17H,2-3,8-11,22H2,1H3/p+1/t14-,16-,17-/m0/s1
InChIKeyWTLFRZGLMDADRS-XIRDDKMYSA-O
XLogP1.20
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium (CID 91895859) is [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-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)cc1.
What is the InChIKey of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is WTLFRZGLMDADRS-XIRDDKMYSA-O. The full InChI is InChI=1S/C20H25FN4O4S/c1-30(27,28)15-6-4-13(5-7-15)18-23-19(29-24-18)16(10-12-2-3-12)17(22)20(26)25-9-8-14(21)11-25/h4-7,12,14,16-17H,2-3,8-11,22H2,1H3/p+1/t14-,16-,17-/m0/s1.
What are the key properties of [(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 437.52 g/mol, XLogP of 1.20, 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-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).