2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

C25H28FN3O3 — CID 11611860

IUPAC2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)CCc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F
InChIInChI=1S/C25H28FN3O3/c1-15(2)3-4-17-5-10-20(13-21(17)26)25-28-24(29-32-25)19-8-6-18(7-9-19)22-11-16(14-27-22)12-23(30)31/h5-10,13,15-16,22,27H,3-4,11-12,14H2,1-2H3,(H,30,31)
InChIKeyNUMCCXSIWOXQBJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.26
Rot. Bonds8

About 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 11611860) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID11611860
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)CCc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F
InChIInChI=1S/C25H28FN3O3/c1-15(2)3-4-17-5-10-20(13-21(17)26)25-28-24(29-32-25)19-8-6-18(7-9-19)22-11-16(14-27-22)12-23(30)31/h5-10,13,15-16,22,27H,3-4,11-12,14H2,1-2H3,(H,30,31)
InChIKeyNUMCCXSIWOXQBJ-UHFFFAOYSA-N
XLogP5.26
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid (CID 11611860) is 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid is CC(C)CCc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F.
What is the InChIKey of 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is NUMCCXSIWOXQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-15(2)3-4-17-5-10-20(13-21(17)26)25-28-24(29-32-25)19-8-6-18(7-9-19)22-11-16(14-27-22)12-23(30)31/h5-10,13,15-16,22,27H,3-4,11-12,14H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 437.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[3-fluoro-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 11611860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).