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

C24H21FN2O4 — CID 139560356

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1
InChIInChI=1S/C24H21FN2O4/c1-14-8-17-9-15(13-30-21-5-3-2-4-16(21)11-22(28)29)10-19(24(17)31-14)18-6-7-27-20(12-26)23(18)25/h2-10H,11-13,26H2,1H3,(H,28,29)
InChIKeyVJIIEAOBNLGDJC-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.61
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560356) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560356
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1
InChIInChI=1S/C24H21FN2O4/c1-14-8-17-9-15(13-30-21-5-3-2-4-16(21)11-22(28)29)10-19(24(17)31-14)18-6-7-27-20(12-26)23(18)25/h2-10H,11-13,26H2,1H3,(H,28,29)
InChIKeyVJIIEAOBNLGDJC-UHFFFAOYSA-N
XLogP4.61
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.61
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)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560356) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is VJIIEAOBNLGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-14-8-17-9-15(13-30-21-5-3-2-4-16(21)11-22(28)29)10-19(24(17)31-14)18-6-7-27-20(12-26)23(18)25/h2-10H,11-13,26H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 420.44 g/mol, XLogP of 4.61, 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)-3-fluoro-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).