2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid

C25H23FN2O4 — CID 139560820

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C25H23FN2O4/c1-2-15-3-4-18(12-24(29)30)22(9-15)31-14-16-7-19-11-23(26)32-25(19)21(8-16)17-5-6-28-20(10-17)13-27/h3-11H,2,12-14,27H2,1H3,(H,29,30)
InChIKeyGPJLNHJUVKQQSI-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.86
Rot. Bonds8

About 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (PubChem CID 139560820) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
PubChem CID139560820
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C25H23FN2O4/c1-2-15-3-4-18(12-24(29)30)22(9-15)31-14-16-7-19-11-23(26)32-25(19)21(8-16)17-5-6-28-20(10-17)13-27/h3-11H,2,12-14,27H2,1H3,(H,29,30)
InChIKeyGPJLNHJUVKQQSI-UHFFFAOYSA-N
XLogP4.86
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (CID 139560820) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is CCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3oc(F)cc3c2)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The InChIKey is GPJLNHJUVKQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-2-15-3-4-18(12-24(29)30)22(9-15)31-14-16-7-19-11-23(26)32-25(19)21(8-16)17-5-6-28-20(10-17)13-27/h3-11H,2,12-14,27H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid has a molecular weight of 434.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is sourced from PubChem (CID 139560820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).