2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C33H43FN2O4 — CID 153350445

IUPAC2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCC.CC(C)(C)C.CNCc1cc(-c2cc(COc3cc(C)ccc3CC(=O)OC)cc3cc(F)oc23)ccn1
InChIInChI=1S/C26H25FN2O4.C5H12.C2H6/c1-16-4-5-19(13-25(30)31-3)23(8-16)32-15-17-9-20-12-24(27)33-26(20)22(10-17)18-6-7-29-21(11-18)14-28-2;1-5(2,3)4;1-2/h4-12,28H,13-15H2,1-3H3;1-4H3;1-2H3
InChIKeyFGYOFMCQHIPBTE-UHFFFAOYSA-N
MW550.72 g/mol
LogP8.03
Rot. Bonds8

About 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 153350445) has the molecular formula C33H43FN2O4 and a molecular weight of 550.72 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID153350445
Molecular FormulaC33H43FN2O4
Molecular Weight550.72 g/mol
Exact Mass550.32
IUPAC Name2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCC.CC(C)(C)C.CNCc1cc(-c2cc(COc3cc(C)ccc3CC(=O)OC)cc3cc(F)oc23)ccn1
InChIInChI=1S/C26H25FN2O4.C5H12.C2H6/c1-16-4-5-19(13-25(30)31-3)23(8-16)32-15-17-9-20-12-24(27)33-26(20)22(10-17)18-6-7-29-21(11-18)14-28-2;1-5(2,3)4;1-2/h4-12,28H,13-15H2,1-3H3;1-4H3;1-2H3
InChIKeyFGYOFMCQHIPBTE-UHFFFAOYSA-N
XLogP8.03
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 156569861
ethyl 2-[2-[[7-[2-(2-tert-butylsulfinylethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 167669728
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
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
2-[2-[[2-methyl-7-[2-(2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 163937169
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-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 157473676
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[[[(S)-tert-butylsulfinyl]amino]methyl]-4-pyridinyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 159988998
methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 153350933
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146249702

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 153350445) is 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CC.CC(C)(C)C.CNCc1cc(-c2cc(COc3cc(C)ccc3CC(=O)OC)cc3cc(F)oc23)ccn1.
What is the InChIKey of 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is FGYOFMCQHIPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4.C5H12.C2H6/c1-16-4-5-19(13-25(30)31-3)23(8-16)32-15-17-9-20-12-24(27)33-26(20)22(10-17)18-6-7-29-21(11-18)14-28-2;1-5(2,3)4;1-2/h4-12,28H,13-15H2,1-3H3;1-4H3;1-2H3.
What are the key properties of 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 550.72 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;methyl 2-[2-[[2-fluoro-7-[2-(methylaminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 153350445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).