4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid

C26H25FN4O4 — CID 46908041

About 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid

4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid (PubChem CID 46908041) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid
• PubChem CID: 46908041
• Molecular Formula: C26H25FN4O4
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid
• SMILES: COCc1cc(-c2nc(-c3cnc(NCCCC(=O)O)c(C)c3)no2)ccc1-c1ccccc1F
• InChI: InChI=1S/C26H25FN4O4/c1-16-12-18(14-29-24(16)28-11-5-8-23(32)33)25-30-26(35-31-25)17-9-10-20(19(13-17)15-34-2)21-6-3-4-7-22(21)27/h3-4,6-7,9-10,12-14H,5,8,11,15H2,1-2H3,(H,28,29)(H,32,33)
• InChIKey: YLRWZXDOEGZYLF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 110.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid?

The IUPAC name of 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid (CID 46908041) is 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid.

What is the SMILES notation for 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid?

The canonical SMILES for 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid is COCc1cc(-c2nc(-c3cnc(NCCCC(=O)O)c(C)c3)no2)ccc1-c1ccccc1F.

What is the InChIKey of 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid?

The InChIKey is YLRWZXDOEGZYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-16-12-18(14-29-24(16)28-11-5-8-23(32)33)25-30-26(35-31-25)17-9-10-20(19(13-17)15-34-2)21-6-3-4-7-22(21)27/h3-4,6-7,9-10,12-14H,5,8,11,15H2,1-2H3,(H,28,29)(H,32,33).

What are the key properties of 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid?

4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid has a molecular weight of 476.51 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 46908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).