2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

C25H26F2N2O5 — CID 69496328

About 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (PubChem CID 69496328) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• PubChem CID: 69496328
• Molecular Formula: C25H26F2N2O5
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• SMILES: CC(C)CC(Oc1nc(Oc2cc(CO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
• InChI: InChI=1S/C25H26F2N2O5/c1-14(2)6-22(25(31)32)34-24-21(27)11-20(26)23(29-24)33-19-9-16(13-30)8-18(10-19)17-5-3-4-15(7-17)12-28/h3-5,7-11,14,22,30H,6,12-13,28H2,1-2H3,(H,31,32)
• InChIKey: SIYJGNAGPYXJKH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	4.65
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-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (CID 69496328) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is CC(C)CC(Oc1nc(Oc2cc(CO)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The InChIKey is SIYJGNAGPYXJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-14(2)6-22(25(31)32)34-24-21(27)11-20(26)23(29-24)33-19-9-16(13-30)8-18(10-19)17-5-3-4-15(7-17)12-28/h3-5,7-11,14,22,30H,6,12-13,28H2,1-2H3,(H,31,32).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid has a molecular weight of 472.49 g/mol, XLogP of 4.65, 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-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is sourced from PubChem (CID 69496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).