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

C25H22FN3O5 — CID 139559932

IUPAC2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1
InChIInChI=1S/C25H22FN3O5/c1-14(30)29-18-3-2-16(10-23(31)32)22(11-18)34-13-15-8-17-5-7-33-25(17)20(9-15)19-4-6-28-21(12-27)24(19)26/h2-9,11H,10,12-13,27H2,1H3,(H,29,30)(H,31,32)
InChIKeyWUEXUQOFNWCKRA-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.26
Rot. Bonds8

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

2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139559932) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139559932
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1
InChIInChI=1S/C25H22FN3O5/c1-14(30)29-18-3-2-16(10-23(31)32)22(11-18)34-13-15-8-17-5-7-33-25(17)20(9-15)19-4-6-28-21(12-27)24(19)26/h2-9,11H,10,12-13,27H2,1H3,(H,29,30)(H,31,32)
InChIKeyWUEXUQOFNWCKRA-UHFFFAOYSA-N
XLogP4.26
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139559932) is 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1.
What is the InChIKey of 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is WUEXUQOFNWCKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-14(30)29-18-3-2-16(10-23(31)32)22(11-18)34-13-15-8-17-5-7-33-25(17)20(9-15)19-4-6-28-21(12-27)24(19)26/h2-9,11H,10,12-13,27H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 463.47 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).