5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one

C26H26F2N4O3 — CID 118116629

IUPAC5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2ccn(CC)n2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C26H26F2N4O3/c1-4-32-11-10-19(30-32)15-29-18-7-9-23(35-24-8-6-17(27)12-22(24)28)20(13-18)21-16-31(3)26(33)14-25(21)34-5-2/h6-14,16,29H,4-5,15H2,1-3H3
InChIKeyDFBIEKCXEJFEMJ-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.35
Rot. Bonds9

About 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one (PubChem CID 118116629) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
PubChem CID118116629
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2ccn(CC)n2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C26H26F2N4O3/c1-4-32-11-10-19(30-32)15-29-18-7-9-23(35-24-8-6-17(27)12-22(24)28)20(13-18)21-16-31(3)26(33)14-25(21)34-5-2/h6-14,16,29H,4-5,15H2,1-3H3
InChIKeyDFBIEKCXEJFEMJ-UHFFFAOYSA-N
XLogP5.35
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one (CID 118116629) is 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one is CCOc1cc(=O)n(C)cc1-c1cc(NCc2ccn(CC)n2)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
The InChIKey is DFBIEKCXEJFEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-4-32-11-10-19(30-32)15-29-18-7-9-23(35-24-8-6-17(27)12-22(24)28)20(13-18)21-16-31(3)26(33)14-25(21)34-5-2/h6-14,16,29H,4-5,15H2,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one has a molecular weight of 480.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-[(1-ethylpyrazol-3-yl)methylamino]phenyl]-4-ethoxy-1-methylpyridin-2-one is sourced from PubChem (CID 118116629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).