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

C25H22F2N2O4 — CID 139560255

IUPACethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)CC1=C(C=C(C=C1)F)OCC2=CC(=C3C(=C2F)C=CO3)C4=CC(=NC=C4)CN
InChIInChI=1S/C25H22F2N2O4/c1-2-31-23(30)11-16-3-4-18(26)12-22(16)33-14-17-10-21(15-5-7-29-19(9-15)13-28)25-20(24(17)27)6-8-32-25/h3-10,12H,2,11,13-14,28H2,1H3
InChIKeyOMYHYRLSTHCODJ-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.60
Rot. Bonds9

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

Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 139560255) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

Compound NameEthyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
PubChem CID139560255
Molecular FormulaC25H22F2N2O4
Molecular Weight452.40 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
SMILESCCOC(=O)CC1=C(C=C(C=C1)F)OCC2=CC(=C3C(=C2F)C=CO3)C4=CC(=NC=C4)CN
InChIInChI=1S/C25H22F2N2O4/c1-2-31-23(30)11-16-3-4-18(26)12-22(16)33-14-17-10-21(15-5-7-29-19(9-15)13-28)25-20(24(17)27)6-8-32-25/h3-10,12H,2,11,13-14,28H2,1H3
InChIKeyOMYHYRLSTHCODJ-UHFFFAOYSA-N
XLogP3.60
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity642

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Pelecopan
CID 139560984
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4838333
4-[5-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-3-yl]pyridine
CID 45482767
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
3-[2-(4-Methoxyphenyl)-1-benzofuran-3-yl]pyridine
CID 145955911
2-Fluoro-4-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]pyridine
CID 145958276
(2R)-2-[[6-(1-benzofuran-5-yl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312771
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]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The IUPAC name of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (CID 139560255) is ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.
What is the SMILES notation for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The canonical SMILES for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is CCOC(=O)CC1=C(C=C(C=C1)F)OCC2=CC(=C3C(=C2F)C=CO3)C4=CC(=NC=C4)CN.
What is the InChIKey of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
The InChIKey is OMYHYRLSTHCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-2-31-23(30)11-16-3-4-18(26)12-22(16)33-14-17-10-21(15-5-7-29-19(9-15)13-28)25-20(24(17)27)6-8-32-25/h3-10,12H,2,11,13-14,28H2,1H3.
What are the key properties of Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate?
Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 452.40 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 139560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).