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

C23H23FN4O3 — CID 146575451

IUPACN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C23H23FN4O3/c1-6-20(29)26-16-8-7-9-19(31-22-13(2)10-15(24)11-14(22)3)21(16)17-12-18(25-4)23(30)28(5)27-17/h6-12,25H,1H2,2-5H3,(H,26,29)
InChIKeyFHNJNUUQJAEIEK-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.16
Rot. Bonds6

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

N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide (PubChem CID 146575451) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
PubChem CID146575451
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C23H23FN4O3/c1-6-20(29)26-16-8-7-9-19(31-22-13(2)10-15(24)11-14(22)3)21(16)17-12-18(25-4)23(30)28(5)27-17/h6-12,25H,1H2,2-5H3,(H,26,29)
InChIKeyFHNJNUUQJAEIEK-UHFFFAOYSA-N
XLogP4.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.16
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-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]-2-(methylamino)acetamide
CID 168278903
US11192900, Example S-49
CID 146524960
2-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 3525303
N-(2,4-dimethylphenyl)-2-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetamide
CID 4993799
N-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]-2-(ethylamino)acetamide
CID 168279663
US11192900, Example S-30
CID 146525125
US12194050, Example 37
CID 156635778
N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 6460302
1-({[2-(2-Methoxyphenyl)ethyl]carbamoyl}methyl)-N-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 26845095
N-(2-fluorophenyl)-2-(3-(2-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetamide
CID 3224457
N-(2,4-difluorophenyl)-2-(3-(4-ethoxyphenyl)-6-oxopyridazin-1(6H)-yl)propanamide
CID 49676126
N-[(2-Ethoxyphenyl)methyl]-2-{3-[4-(4-fluorophenyl)piperazin-1-YL]-6-oxo-1,6-dihydropyridazin-1-YL}acetamide
CID 53023529

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide (CID 146575451) is N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1.
What is the InChIKey of N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
The InChIKey is FHNJNUUQJAEIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-6-20(29)26-16-8-7-9-19(31-22-13(2)10-15(24)11-14(22)3)21(16)17-12-18(25-4)23(30)28(5)27-17/h6-12,25H,1H2,2-5H3,(H,26,29).
What are the key properties of N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide?
N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146575451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).