(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

C22H25F5N4O6S — CID 11527019

IUPAC(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F2N4O4S.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3;(H,6,7)/t12-,15-,17-;/m0./s1
InChIKeyLRWXQAHSGSNIJY-JPZWBZILSA-N
MW568.52 g/mol
LogP2.69
Rot. Bonds7

About (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 11527019) has the molecular formula C22H25F5N4O6S and a molecular weight of 568.52 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID11527019
Molecular FormulaC22H25F5N4O6S
Molecular Weight568.52 g/mol
Exact Mass568.14
IUPAC Name(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F2N4O4S.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3;(H,6,7)/t12-,15-,17-;/m0./s1
InChIKeyLRWXQAHSGSNIJY-JPZWBZILSA-N
XLogP2.69
TPSA156.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 11527019) is (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LRWXQAHSGSNIJY-JPZWBZILSA-N. The full InChI is InChI=1S/C20H24F2N4O4S.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3;(H,6,7)/t12-,15-,17-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 568.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11527019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).