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

C26H25FN2O6 — CID 153279624

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CCO)cc3c2)c1
InChIInChI=1S/C26H25FN2O6/c1-33-18-3-2-16(11-24(31)32)23(12-18)34-14-15-8-17-10-19(5-7-30)35-26(17)21(9-15)20-4-6-29-22(13-28)25(20)27/h2-4,6,8-10,12,30H,5,7,11,13-14,28H2,1H3,(H,31,32)
InChIKeySIEDCWFNQVNLSQ-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.84
Rot. Bonds10

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

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 153279624) has the molecular formula C26H25FN2O6 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID153279624
Molecular FormulaC26H25FN2O6
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CCO)cc3c2)c1
InChIInChI=1S/C26H25FN2O6/c1-33-18-3-2-16(11-24(31)32)23(12-18)34-14-15-8-17-10-19(5-7-30)35-26(17)21(9-15)20-4-6-29-22(13-28)25(20)27/h2-4,6,8-10,12,30H,5,7,11,13-14,28H2,1H3,(H,31,32)
InChIKeySIEDCWFNQVNLSQ-UHFFFAOYSA-N
XLogP3.84
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279609
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561155
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166658114
ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279599
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 159122533
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 171558357
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
[[4-[5-[[5-acetyl-2-(2-acetyloxyethyl)phenoxy]methyl]-2-(methoxymethyl)-1-benzofuran-7-yl]-3-fluoro-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
CID 175480145
ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 153279624) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3oc(CCO)cc3c2)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is SIEDCWFNQVNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O6/c1-33-18-3-2-16(11-24(31)32)23(12-18)34-14-15-8-17-10-19(5-7-30)35-26(17)21(9-15)20-4-6-29-22(13-28)25(20)27/h2-4,6,8-10,12,30H,5,7,11,13-14,28H2,1H3,(H,31,32).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 480.49 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 153279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).