2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid

C23H19FN2O4 — CID 139560361

IUPAC2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3occc23)c1F
InChIInChI=1S/C23H19FN2O4/c24-23-17(5-7-26-19(23)12-25)18-9-14(10-21-16(18)6-8-29-21)13-30-20-4-2-1-3-15(20)11-22(27)28/h1-10H,11-13,25H2,(H,27,28)
InChIKeyQJNJEDAFFDCKMH-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139560361) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
PubChem CID139560361
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3occc23)c1F
InChIInChI=1S/C23H19FN2O4/c24-23-17(5-7-26-19(23)12-25)18-9-14(10-21-16(18)6-8-29-21)13-30-20-4-2-1-3-15(20)11-22(27)28/h1-10H,11-13,25H2,(H,27,28)
InChIKeyQJNJEDAFFDCKMH-UHFFFAOYSA-N
XLogP4.30
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid (CID 139560361) is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid is NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3occc23)c1F.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is QJNJEDAFFDCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c24-23-17(5-7-26-19(23)12-25)18-9-14(10-21-16(18)6-8-29-21)13-30-20-4-2-1-3-15(20)11-22(27)28/h1-10H,11-13,25H2,(H,27,28).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 406.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).