2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid

C23H20FN3O4 — CID 69496831

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(C#N)cc1F)C(=O)O
InChIInChI=1S/C23H20FN3O4/c1-2-20(23(28)29)31-22-19(24)11-17(13-26)21(27-22)30-18-8-4-7-16(10-18)15-6-3-5-14(9-15)12-25/h3-11,20H,2,12,25H2,1H3,(H,28,29)
InChIKeyNSMVDYOANUPIFT-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.25
Rot. Bonds8

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496831) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496831
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(C#N)cc1F)C(=O)O
InChIInChI=1S/C23H20FN3O4/c1-2-20(23(28)29)31-22-19(24)11-17(13-26)21(27-22)30-18-8-4-7-16(10-18)15-6-3-5-14(9-15)12-25/h3-11,20H,2,12,25H2,1H3,(H,28,29)
InChIKeyNSMVDYOANUPIFT-UHFFFAOYSA-N
XLogP4.25
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid (CID 69496831) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is NSMVDYOANUPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-2-20(23(28)29)31-22-19(24)11-17(13-26)21(27-22)30-18-8-4-7-16(10-18)15-6-3-5-14(9-15)12-25/h3-11,20H,2,12,25H2,1H3,(H,28,29).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 421.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).