2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid

C20H21BrFN5O4 — CID 66696824

About 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid

2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid (PubChem CID 66696824) has the molecular formula C20H21BrFN5O4 and a molecular weight of 494.32 g/mol. Its IUPAC name is 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
• PubChem CID: 66696824
• Molecular Formula: C20H21BrFN5O4
• Molecular Weight: 494.32 g/mol
• Exact Mass: 493.08
• IUPAC Name: 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1ccc(-c2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
• InChI: InChI=1S/C20H21BrFN5O4/c1-2-16(19(28)29)27-10-7-15(24-27)18-23-20(25-31-18)26-8-5-13(6-9-26)30-17-11-12(22)3-4-14(17)21/h3-4,7,10-11,13,16H,2,5-6,8-9H2,1H3,(H,28,29)
• InChIKey: MFQIHDYRPYGUHC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.32
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?

The IUPAC name of 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid (CID 66696824) is 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1ccc(-c2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1.

What is the InChIKey of 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?

The InChIKey is MFQIHDYRPYGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O4/c1-2-16(19(28)29)27-10-7-15(24-27)18-23-20(25-31-18)26-8-5-13(6-9-26)30-17-11-12(22)3-4-14(17)21/h3-4,7,10-11,13,16H,2,5-6,8-9H2,1H3,(H,28,29).

What are the key properties of 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?

2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid has a molecular weight of 494.32 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 66696824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).