(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid

C25H26F2N2O4 — CID 69496717

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid (PubChem CID 69496717) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
• PubChem CID: 69496717
• Molecular Formula: C25H26F2N2O4
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.19
• IUPAC Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
• SMILES: Cc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C25H26F2N2O4/c1-14-8-17(16-7-5-6-15(10-16)13-28)11-18(9-14)32-22-19(26)12-20(27)23(29-22)33-21(24(30)31)25(2,3)4/h5-12,21H,13,28H2,1-4H3,(H,30,31)/t21-/m0/s1
• InChIKey: IBHLYVDUKHZEBW-NRFANRHFSA-N
• XLogP: 5.46
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid (CID 69496717) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid is Cc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1.

What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?

The InChIKey is IBHLYVDUKHZEBW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-14-8-17(16-7-5-6-15(10-16)13-28)11-18(9-14)32-22-19(26)12-20(27)23(29-22)33-21(24(30)31)25(2,3)4/h5-12,21H,13,28H2,1-4H3,(H,30,31)/t21-/m0/s1.

What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid has a molecular weight of 456.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69496717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).