ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate

C25H22F2N2O4 — CID 139559961

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cccc(F)c1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C25H22F2N2O4/c1-2-31-22(30)12-16-4-3-5-20(26)25(16)33-14-15-10-17-7-9-32-24(17)19(11-15)18-6-8-29-21(13-28)23(18)27/h3-11H,2,12-14,28H2,1H3
InChIKeyJQGOUSWCBGEBEU-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.92
Rot. Bonds8

About ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate

ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate (PubChem CID 139559961) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
PubChem CID139559961
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cccc(F)c1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
InChIInChI=1S/C25H22F2N2O4/c1-2-31-22(30)12-16-4-3-5-20(26)25(16)33-14-15-10-17-7-9-32-24(17)19(11-15)18-6-8-29-21(13-28)23(18)27/h3-11H,2,12-14,28H2,1H3
InChIKeyJQGOUSWCBGEBEU-UHFFFAOYSA-N
XLogP4.92
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
CID 156570125
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
1-methoxypropan-2-yl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetate
CID 166658049
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 167606444
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
ethyl 2-[4-acetamido-2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 150851424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate (CID 139559961) is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate is CCOC(=O)Cc1cccc(F)c1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate?
The InChIKey is JQGOUSWCBGEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-2-31-22(30)12-16-4-3-5-20(26)25(16)33-14-15-10-17-7-9-32-24(17)19(11-15)18-6-8-29-21(13-28)23(18)27/h3-11H,2,12-14,28H2,1H3.
What are the key properties of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate?
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate has a molecular weight of 452.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate is sourced from PubChem (CID 139559961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).