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

C25H23FN2O4 — CID 139560537

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)cc1C
InChIInChI=1S/C25H23FN2O4/c1-14-7-18(11-23(29)30)22(8-15(14)2)32-13-16-9-17-4-6-31-25(17)20(10-16)19-3-5-28-21(12-27)24(19)26/h3-10H,11-13,27H2,1-2H3,(H,29,30)
InChIKeyABYGHFUNLUMEII-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.92
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (PubChem CID 139560537) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
PubChem CID139560537
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)cc1C
InChIInChI=1S/C25H23FN2O4/c1-14-7-18(11-23(29)30)22(8-15(14)2)32-13-16-9-17-4-6-31-25(17)20(10-16)19-3-5-28-21(12-27)24(19)26/h3-10H,11-13,27H2,1-2H3,(H,29,30)
InChIKeyABYGHFUNLUMEII-UHFFFAOYSA-N
XLogP4.92
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.92
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]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (CID 139560537) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)cc1C.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The InChIKey is ABYGHFUNLUMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-14-7-18(11-23(29)30)22(8-15(14)2)32-13-16-9-17-4-6-31-25(17)20(10-16)19-3-5-28-21(12-27)24(19)26/h3-10H,11-13,27H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid has a molecular weight of 434.47 g/mol, XLogP of 4.92, 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]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 139560537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).