N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide

C21H18F2N4O3 — CID 146575622

IUPACN-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C21H18F2N4O3/c1-4-19(28)25-14-6-5-7-18(30-17-9-8-12(22)10-13(17)23)20(14)15-11-16(24-2)21(29)27(3)26-15/h4-11,24H,1H2,2-3H3,(H,25,28)
InChIKeyNQYRRAXVFJHOAR-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.68
Rot. Bonds6

About N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide

N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide (PubChem CID 146575622) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
PubChem CID146575622
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C21H18F2N4O3/c1-4-19(28)25-14-6-5-7-18(30-17-9-8-12(22)10-13(17)23)20(14)15-11-16(24-2)21(29)27(3)26-15/h4-11,24H,1H2,2-3H3,(H,25,28)
InChIKeyNQYRRAXVFJHOAR-UHFFFAOYSA-N
XLogP3.68
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
CID 146575451
6-[2-(2,4-difluorophenoxy)-6-(2-oxobut-3-enyl)phenyl]-4-ethyl-2-methylpyridazin-3-one
CID 159835166
N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
CID 146575456
N-[3-(2,4-difluorophenoxy)-2-(4-methoxy-1-methyl-6-oxopyridazin-3-yl)phenyl]prop-2-ynamide
CID 146575629
N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681
N-[[2-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-3-(2-fluoro-4-methylphenoxy)phenyl]methyl]prop-2-enamide
CID 163576375
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]ethenesulfonamide
CID 146575542
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide
CID 146525014
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146525026
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]prop-2-ynamide
CID 146575867

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide (CID 146575622) is N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ccc(F)cc2F)c1-c1cc(NC)c(=O)n(C)n1.
What is the InChIKey of N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The InChIKey is NQYRRAXVFJHOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-4-19(28)25-14-6-5-7-18(30-17-9-8-12(22)10-13(17)23)20(14)15-11-16(24-2)21(29)27(3)26-15/h4-11,24H,1H2,2-3H3,(H,25,28).
What are the key properties of N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide has a molecular weight of 412.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146575622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).