3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid

C28H30FN3O4 — CID 142917168

IUPAC3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCCCN(C)c2nc(-c3ccc(OC)cc3)c(C#N)cc2F)ccc1CCC(=O)O
InChIInChI=1S/C28H30FN3O4/c1-4-19-16-24(12-6-20(19)9-13-26(33)34)36-15-5-14-32(2)28-25(29)17-22(18-30)27(31-28)21-7-10-23(35-3)11-8-21/h6-8,10-12,16-17H,4-5,9,13-15H2,1-3H3,(H,33,34)
InChIKeyBDTXKAAASVGNIH-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.25
Rot. Bonds12

About 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid (PubChem CID 142917168) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid
PubChem CID142917168
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCCCN(C)c2nc(-c3ccc(OC)cc3)c(C#N)cc2F)ccc1CCC(=O)O
InChIInChI=1S/C28H30FN3O4/c1-4-19-16-24(12-6-20(19)9-13-26(33)34)36-15-5-14-32(2)28-25(29)17-22(18-30)27(31-28)21-7-10-23(35-3)11-8-21/h6-8,10-12,16-17H,4-5,9,13-15H2,1-3H3,(H,33,34)
InChIKeyBDTXKAAASVGNIH-UHFFFAOYSA-N
XLogP5.25
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid (CID 142917168) is 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid is CCc1cc(OCCCN(C)c2nc(-c3ccc(OC)cc3)c(C#N)cc2F)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is BDTXKAAASVGNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-4-19-16-24(12-6-20(19)9-13-26(33)34)36-15-5-14-32(2)28-25(29)17-22(18-30)27(31-28)21-7-10-23(35-3)11-8-21/h6-8,10-12,16-17H,4-5,9,13-15H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 491.56 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]-methylamino]propoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 142917168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).