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

C23H21FN4O3 — CID 146575456

IUPACN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C23H21FN4O3/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/h1,7-12,25H,2-5H3,(H,26,29)
InChIKeyXAHVDSATGHOGDG-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.61
Rot. Bonds5

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

N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide (PubChem CID 146575456) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 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-ynamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
PubChem CID146575456
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC NameN-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1
InChIInChI=1S/C23H21FN4O3/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/h1,7-12,25H,2-5H3,(H,26,29)
InChIKeyXAHVDSATGHOGDG-UHFFFAOYSA-N
XLogP3.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-ynamide?
The IUPAC name of N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide (CID 146575456) is N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide.
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-ynamide?
The canonical SMILES for N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide 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-ynamide?
The InChIKey is XAHVDSATGHOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/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/h1,7-12,25H,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-ynamide?
N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide has a molecular weight of 420.44 g/mol, XLogP of 3.61, 5 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-ynamide is sourced from PubChem (CID 146575456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).