4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile

C28H23F2N3O3 — CID 118116399

IUPAC4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2ccc(C#N)cc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H23F2N3O3/c1-3-35-27-14-28(34)33(2)17-23(27)22-13-21(32-16-19-6-4-18(15-31)5-7-19)9-11-25(22)36-26-10-8-20(29)12-24(26)30/h4-14,17,32H,3,16H2,1-2H3
InChIKeyJAJNJAMVLQUSPJ-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.01
Rot. Bonds8

About 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile

4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile (PubChem CID 118116399) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
PubChem CID118116399
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NCc2ccc(C#N)cc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H23F2N3O3/c1-3-35-27-14-28(34)33(2)17-23(27)22-13-21(32-16-19-6-4-18(15-31)5-7-19)9-11-25(22)36-26-10-8-20(29)12-24(26)30/h4-14,17,32H,3,16H2,1-2H3
InChIKeyJAJNJAMVLQUSPJ-UHFFFAOYSA-N
XLogP6.01
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile with MolForge

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-3,3-dimethylbutanamide
CID 90019267
5-[2-(4-cyano-2-fluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-4-ethoxy-1-methyl-2-oxopyridine
CID 134495321
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 118116640
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutanamide
CID 118116968
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-5-oxo-5-phenylpentanamide
CID 118116436
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-pyrazol-1-ylacetamide
CID 118117060
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 118117023
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
N-[3-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-3-phenylpropyl]-2-hydroxybenzamide
CID 135354281
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-4-piperidin-4-yloxy-3-pyridinyl)phenyl]ethanesulfonamide
CID 90019066
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
N-[4-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-4-phenylbutyl]-2-hydroxybenzamide
CID 135354271

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile (CID 118116399) is 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile is CCOc1cc(=O)n(C)cc1-c1cc(NCc2ccc(C#N)cc2)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile?
The InChIKey is JAJNJAMVLQUSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c1-3-35-27-14-28(34)33(2)17-23(27)22-13-21(32-16-19-6-4-18(15-31)5-7-19)9-11-25(22)36-26-10-8-20(29)12-24(26)30/h4-14,17,32H,3,16H2,1-2H3.
What are the key properties of 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile?
4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile has a molecular weight of 487.51 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 118116399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).