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

C23H18F2N2O4 — CID 139560260

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)ccn1
InChIInChI=1S/C23H18F2N2O4/c24-16-1-2-20(14(7-16)10-21(28)29)31-12-15-9-19(13-3-5-27-17(8-13)11-26)23-18(22(15)25)4-6-30-23/h1-9H,10-12,26H2,(H,28,29)
InChIKeyMCMWCPYEWWYHPZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.44
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139560260) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139560260
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)ccn1
InChIInChI=1S/C23H18F2N2O4/c24-16-1-2-20(14(7-16)10-21(28)29)31-12-15-9-19(13-3-5-27-17(8-13)11-26)23-18(22(15)25)4-6-30-23/h1-9H,10-12,26H2,(H,28,29)
InChIKeyMCMWCPYEWWYHPZ-UHFFFAOYSA-N
XLogP4.44
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.44
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]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139560260) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is NCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)ccn1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is MCMWCPYEWWYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c24-16-1-2-20(14(7-16)10-21(28)29)31-12-15-9-19(13-3-5-27-17(8-13)11-26)23-18(22(15)25)4-6-30-23/h1-9H,10-12,26H2,(H,28,29).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid has a molecular weight of 424.40 g/mol, XLogP of 4.44, 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]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139560260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).