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

C23H19FN2O4 — CID 139560417

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3ccoc23)ccn1
InChIInChI=1S/C23H19FN2O4/c24-18-1-2-21(17(9-18)11-22(27)28)30-13-14-7-16-4-6-29-23(16)20(8-14)15-3-5-26-19(10-15)12-25/h1-10H,11-13,25H2,(H,27,28)
InChIKeyCYNWLYZXVHIOIE-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.30
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139560417) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139560417
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3ccoc23)ccn1
InChIInChI=1S/C23H19FN2O4/c24-18-1-2-21(17(9-18)11-22(27)28)30-13-14-7-16-4-6-29-23(16)20(8-14)15-3-5-26-19(10-15)12-25/h1-10H,11-13,25H2,(H,27,28)
InChIKeyCYNWLYZXVHIOIE-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

Analyze 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159892879
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 157324414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139560417) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is NCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3ccoc23)ccn1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is CYNWLYZXVHIOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c24-18-1-2-21(17(9-18)11-22(27)28)30-13-14-7-16-4-6-29-23(16)20(8-14)15-3-5-26-19(10-15)12-25/h1-10H,11-13,25H2,(H,27,28).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]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-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139560417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).