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

C24H24F2N2O5 — CID 69496245

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496245) has the molecular formula C24H24F2N2O5 and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• PubChem CID: 69496245
• Molecular Formula: C24H24F2N2O5
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.17
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• SMILES: CCC(Oc1nc(Oc2cc(CCO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
• InChI: InChI=1S/C24H24F2N2O5/c1-2-21(24(30)31)33-23-20(26)12-19(25)22(28-23)32-18-10-14(6-7-29)8-17(11-18)16-5-3-4-15(9-16)13-27/h3-5,8-12,21,29H,2,6-7,13,27H2,1H3,(H,30,31)
• InChIKey: NPYDSCFOWKSGAS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496245) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

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

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

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

The InChIKey is NPYDSCFOWKSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O5/c1-2-21(24(30)31)33-23-20(26)12-19(25)22(28-23)32-18-10-14(6-7-29)8-17(11-18)16-5-3-4-15(9-16)13-27/h3-5,8-12,21,29H,2,6-7,13,27H2,1H3,(H,30,31).

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 458.46 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-hydroxyethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).