N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide

C25H22F2N2O2 — CID 161013266

IUPACN-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C25H22F2N2O2/c1-4-6-24(30)28-21-10-8-17(12-18-7-9-20(26)13-23(18)27)22(14-21)19-11-16(5-2)25(31)29(3)15-19/h7-11,13-15H,5,12H2,1-3H3,(H,28,30)
InChIKeyTXJUTMBTNDQYGD-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.45
Rot. Bonds5

About N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide

N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide (PubChem CID 161013266) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide
PubChem CID161013266
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC NameN-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C25H22F2N2O2/c1-4-6-24(30)28-21-10-8-17(12-18-7-9-20(26)13-23(18)27)22(14-21)19-11-16(5-2)25(31)29(3)15-19/h7-11,13-15H,5,12H2,1-3H3,(H,28,30)
InChIKeyTXJUTMBTNDQYGD-UHFFFAOYSA-N
XLogP4.45
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 159681783
N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 161445844
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 163874635
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 158491150
2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide
CID 163756529
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethenesulfonamide
CID 160859383
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
CID 163773874
1-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]pyrrole-2,5-dione
CID 158518306
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide?
The IUPAC name of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide (CID 161013266) is N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(CC)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide?
The InChIKey is TXJUTMBTNDQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-4-6-24(30)28-21-10-8-17(12-18-7-9-20(26)13-23(18)27)22(14-21)19-11-16(5-2)25(31)29(3)15-19/h7-11,13-15H,5,12H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide?
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide has a molecular weight of 420.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]but-2-ynamide is sourced from PubChem (CID 161013266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).