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

C24H21F2N3O4 — CID 69496638

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(CC#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C24H21F2N3O4/c1-2-21(24(30)31)33-23-20(26)12-19(25)22(29-23)32-18-10-14(6-7-27)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-5,8-12,21H,2,6,13,28H2,1H3,(H,30,31)
InChIKeyNVUJPCAZILZHQE-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.59
Rot. Bonds9

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496638) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496638
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(CC#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C24H21F2N3O4/c1-2-21(24(30)31)33-23-20(26)12-19(25)22(29-23)32-18-10-14(6-7-27)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-5,8-12,21H,2,6,13,28H2,1H3,(H,30,31)
InChIKeyNVUJPCAZILZHQE-UHFFFAOYSA-N
XLogP4.59
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.59
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]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496638) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cc(CC#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is NVUJPCAZILZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-2-21(24(30)31)33-23-20(26)12-19(25)22(29-23)32-18-10-14(6-7-27)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-5,8-12,21H,2,6,13,28H2,1H3,(H,30,31).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 453.45 g/mol, XLogP of 4.59, 9 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]-5-(cyanomethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).