3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid

C25H24F2N2O6 — CID 69496712

IUPAC3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)CC(Oc1nc(Oc2cc(C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H24F2N2O6/c1-13(2)6-21(25(32)33)35-23-20(27)11-19(26)22(29-23)34-18-9-16(8-17(10-18)24(30)31)15-5-3-4-14(7-15)12-28/h3-5,7-11,13,21H,6,12,28H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOMABBPRZHXSYQQ-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.85
Rot. Bonds10

About 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid

3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid (PubChem CID 69496712) has the molecular formula C25H24F2N2O6 and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
PubChem CID69496712
Molecular FormulaC25H24F2N2O6
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Name3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)CC(Oc1nc(Oc2cc(C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H24F2N2O6/c1-13(2)6-21(25(32)33)35-23-20(27)11-19(26)22(29-23)34-18-9-16(8-17(10-18)24(30)31)15-5-3-4-14(7-15)12-28/h3-5,7-11,13,21H,6,12,28H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOMABBPRZHXSYQQ-UHFFFAOYSA-N
XLogP4.85
TPSA131.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid (CID 69496712) is 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid is CC(C)CC(Oc1nc(Oc2cc(C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
The InChIKey is OMABBPRZHXSYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O6/c1-13(2)6-21(25(32)33)35-23-20(27)11-19(26)22(29-23)34-18-9-16(8-17(10-18)24(30)31)15-5-3-4-14(7-15)12-28/h3-5,7-11,13,21H,6,12,28H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid?
3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid has a molecular weight of 486.47 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 69496712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).