2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C27H27FN2O4 — CID 139561155

About 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561155) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139561155
• Molecular Formula: C27H27FN2O4
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1
• InChI: InChI=1S/C27H27FN2O4/c1-16(2)9-20-12-19-10-17(15-33-24-6-4-3-5-18(24)13-25(31)32)11-22(27(19)34-20)21-7-8-30-23(14-29)26(21)28/h3-8,10-12,16H,9,13-15,29H2,1-2H3,(H,31,32)
• InChIKey: WFFQLVGYNPUUCA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561155) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.

What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is WFFQLVGYNPUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16(2)9-20-12-19-10-17(15-33-24-6-4-3-5-18(24)13-25(31)32)11-22(27(19)34-20)21-7-8-30-23(14-29)26(21)28/h3-8,10-12,16H,9,13-15,29H2,1-2H3,(H,31,32).

What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 5.50, 9 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)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).