2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide

C25H22FN3O3 — CID 163756529

IUPAC2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide
SMILESC=C(C#N)C(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C25H22FN3O3/c1-5-17-11-18(14-29(4)25(17)31)20-12-19(28-24(30)16(3)13-27)7-9-22(20)32-23-8-6-15(2)10-21(23)26/h6-12,14H,3,5H2,1-2,4H3,(H,28,30)
InChIKeyATHKPFQBWHTXDJ-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.87
Rot. Bonds6

About 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide

2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide (PubChem CID 163756529) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide
PubChem CID163756529
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide
SMILESC=C(C#N)C(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C25H22FN3O3/c1-5-17-11-18(14-29(4)25(17)31)20-12-19(28-24(30)16(3)13-27)7-9-22(20)32-23-8-6-15(2)10-21(23)26/h6-12,14H,3,5H2,1-2,4H3,(H,28,30)
InChIKeyATHKPFQBWHTXDJ-UHFFFAOYSA-N
XLogP4.87
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 163934488
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]phenyl]ethenesulfonamide
CID 163760302
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[[2-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-3-(2-fluoro-4-methylphenoxy)phenyl]methyl]prop-2-enamide
CID 163576375
1-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]pyrrole-2,5-dione
CID 158518306
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 159681783
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(3-methylphenoxy)phenyl]ethenesulfonamide
CID 162120668
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide
CID 161013266
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethenesulfonamide
CID 160859383
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4,6-trimethylphenoxy)phenyl]ethenesulfonamide
CID 163782057
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
CID 162322586
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide (CID 163756529) is 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide is C=C(C#N)C(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1.
What is the InChIKey of 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide?
The InChIKey is ATHKPFQBWHTXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-5-17-11-18(14-29(4)25(17)31)20-12-19(28-24(30)16(3)13-27)7-9-22(20)32-23-8-6-15(2)10-21(23)26/h6-12,14H,3,5H2,1-2,4H3,(H,28,30).
What are the key properties of 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide?
2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide has a molecular weight of 431.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 163756529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).