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

C26H24F2N2O5 — CID 139560319

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1F
InChIInChI=1S/C26H24F2N2O5/c1-3-33-23(31)11-15-4-5-17(32-2)12-22(15)35-14-16-10-20(26-19(24(16)27)7-9-34-26)18-6-8-30-21(13-29)25(18)28/h4-10,12H,3,11,13-14,29H2,1-2H3
InChIKeyMRSACQRBOYRLRG-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.92
Rot. Bonds9

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

ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 139560319) has the molecular formula C26H24F2N2O5 and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
PubChem CID139560319
Molecular FormulaC26H24F2N2O5
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1F
InChIInChI=1S/C26H24F2N2O5/c1-3-33-23(31)11-15-4-5-17(32-2)12-22(15)35-14-16-10-20(26-19(24(16)27)7-9-34-26)18-6-8-30-21(13-29)25(18)28/h4-10,12H,3,11,13-14,29H2,1-2H3
InChIKeyMRSACQRBOYRLRG-UHFFFAOYSA-N
XLogP4.92
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (CID 139560319) is ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1F.
What is the InChIKey of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The InChIKey is MRSACQRBOYRLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O5/c1-3-33-23(31)11-15-4-5-17(32-2)12-22(15)35-14-16-10-20(26-19(24(16)27)7-9-34-26)18-6-8-30-21(13-29)25(18)28/h4-10,12H,3,11,13-14,29H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 482.48 g/mol, XLogP of 4.92, 9 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)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 139560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).