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

C23H21FN4O3 — CID 146575456

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 Name: N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
• PubChem CID: 146575456
• Molecular Formula: C23H21FN4O3
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.16
• IUPAC Name: N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
• SMILES: C#CC(=O)Nc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cc(NC)c(=O)n(C)n1
• InChI: 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)
• InChIKey: XAHVDSATGHOGDG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).