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

C25H28FN4O2+ — CID 91895845

IUPAC[(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN4O2/c1-15(22(27)25(31)30-12-11-21(26)14-30)16-5-7-17(8-6-16)19-3-2-4-20(13-19)23-28-24(32-29-23)18-9-10-18/h2-8,13,15,18,21-22H,9-12,14,27H2,1H3/p+1/t15-,21-,22-/m0/s1
InChIKeyNZASMWDMZPCYQT-RXYZOABWSA-O
MW435.52 g/mol
LogP3.57
Rot. Bonds6

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

[(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895845) has the molecular formula C25H28FN4O2+ and a molecular weight of 435.52 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895845
Molecular FormulaC25H28FN4O2+
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN4O2/c1-15(22(27)25(31)30-12-11-21(26)14-30)16-5-7-17(8-6-16)19-3-2-4-20(13-19)23-28-24(32-29-23)18-9-10-18/h2-8,13,15,18,21-22H,9-12,14,27H2,1H3/p+1/t15-,21-,22-/m0/s1
InChIKeyNZASMWDMZPCYQT-RXYZOABWSA-O
XLogP3.57
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895845) is [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is NZASMWDMZPCYQT-RXYZOABWSA-O. The full InChI is InChI=1S/C25H27FN4O2/c1-15(22(27)25(31)30-12-11-21(26)14-30)16-5-7-17(8-6-16)19-3-2-4-20(13-19)23-28-24(32-29-23)18-9-10-18/h2-8,13,15,18,21-22H,9-12,14,27H2,1H3/p+1/t15-,21-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 435.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).