2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

C26H28F2N2O4 — CID 69496995

About 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496995) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• PubChem CID: 69496995
• Molecular Formula: C26H28F2N2O4
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• SMILES: CCC(Oc1nc(Oc2cc(CC(C)C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
• InChI: InChI=1S/C26H28F2N2O4/c1-4-23(26(31)32)34-25-22(28)13-21(27)24(30-25)33-20-11-17(8-15(2)3)10-19(12-20)18-7-5-6-16(9-18)14-29/h5-7,9-13,15,23H,4,8,14,29H2,1-3H3,(H,31,32)
• InChIKey: WOGAJHUBEKKHKC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496995) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cc(CC(C)C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?

The InChIKey is WOGAJHUBEKKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-4-23(26(31)32)34-25-22(28)13-21(27)24(30-25)33-20-11-17(8-15(2)3)10-19(12-20)18-7-5-6-16(9-18)14-29/h5-7,9-13,15,23H,4,8,14,29H2,1-3H3,(H,31,32).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 470.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).