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

C24H24F2N2O4 — CID 69496730

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C24H24F2N2O4/c1-24(2,3)20(23(29)30)32-22-19(26)12-18(25)21(28-22)31-17-9-5-8-16(11-17)15-7-4-6-14(10-15)13-27/h4-12,20H,13,27H2,1-3H3,(H,29,30)
InChIKeyOCHYOADZYHAHDM-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.16
Rot. Bonds7

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid (PubChem CID 69496730) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
PubChem CID69496730
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C24H24F2N2O4/c1-24(2,3)20(23(29)30)32-22-19(26)12-18(25)21(28-22)31-17-9-5-8-16(11-17)15-7-4-6-14(10-15)13-27/h4-12,20H,13,27H2,1-3H3,(H,29,30)
InChIKeyOCHYOADZYHAHDM-UHFFFAOYSA-N
XLogP5.16
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid (CID 69496730) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid is CC(C)(C)C(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?
The InChIKey is OCHYOADZYHAHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-24(2,3)20(23(29)30)32-22-19(26)12-18(25)21(28-22)31-17-9-5-8-16(11-17)15-7-4-6-14(10-15)13-27/h4-12,20H,13,27H2,1-3H3,(H,29,30).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid has a molecular weight of 442.46 g/mol, XLogP of 5.16, 7 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]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69496730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).