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

C22H24FN4O2+ — CID 91895841

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN4O2/c1-14(20(24)22(28)27-10-9-19(23)12-27)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-26-25-13-29-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3/p+1/t14-,19-,20-/m0/s1
InChIKeyIQLBIWJJBRDGRO-GKCIPKSASA-O
MW395.46 g/mol
LogP2.69
Rot. Bonds5

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895841) has the molecular formula C22H24FN4O2+ and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895841
Molecular FormulaC22H24FN4O2+
Molecular Weight395.46 g/mol
Exact Mass395.19
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H23FN4O2/c1-14(20(24)22(28)27-10-9-19(23)12-27)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-26-25-13-29-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3/p+1/t14-,19-,20-/m0/s1
InChIKeyIQLBIWJJBRDGRO-GKCIPKSASA-O
XLogP2.69
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium (CID 91895841) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3nnco3)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]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is IQLBIWJJBRDGRO-GKCIPKSASA-O. The full InChI is InChI=1S/C22H23FN4O2/c1-14(20(24)22(28)27-10-9-19(23)12-27)15-5-7-16(8-6-15)17-3-2-4-18(11-17)21-26-25-13-29-21/h2-8,11,13-14,19-20H,9-10,12,24H2,1H3/p+1/t14-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 395.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 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]-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).