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

C27H27FN2O5 — CID 139560304

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(COC)cc2c1
InChIInChI=1S/C27H27FN2O5/c1-3-33-26(31)12-19-4-5-21(28)13-25(19)34-15-17-8-20-11-23(16-32-2)35-27(20)24(9-17)18-6-7-30-22(10-18)14-29/h4-11,13H,3,12,14-16,29H2,1-2H3
InChIKeyWYNOYCXHEFOLOW-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.92
Rot. Bonds10

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

ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 139560304) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
PubChem CID139560304
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(COC)cc2c1
InChIInChI=1S/C27H27FN2O5/c1-3-33-26(31)12-19-4-5-21(28)13-25(19)34-15-17-8-20-11-23(16-32-2)35-27(20)24(9-17)18-6-7-30-22(10-18)14-29/h4-11,13H,3,12,14-16,29H2,1-2H3
InChIKeyWYNOYCXHEFOLOW-UHFFFAOYSA-N
XLogP4.92
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Pelecopan
CID 139560984
3-Pyridinemethanamine, N-[3-[[2-[(2-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491346
3-Pyridinemethanamine, N-[3-[[2-[(3-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491347
3-Pyridinemethanamine, N-[3-[[2-[(4-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491348
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4838333
N-(pyridin-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 4837634
Isupsl-cho-2-120-S1-2
CID 24747885
Propyl 2-(4-methoxyphenyl)-5-(6-methoxypyridin-3-yl)benzofuran-3-carboxylate
CID 24818794
2-Fluoro-4-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]pyridine
CID 145958276
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559810
2-[4-Acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559932
Ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (CID 139560304) is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(COC)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The InChIKey is WYNOYCXHEFOLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-3-33-26(31)12-19-4-5-21(28)13-25(19)34-15-17-8-20-11-23(16-32-2)35-27(20)24(9-17)18-6-7-30-22(10-18)14-29/h4-11,13H,3,12,14-16,29H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 478.52 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 139560304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).