4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C₂₆H₂₀F₃N₅O₄ — CID 150004213

About 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 150004213) has the molecular formula C₂₆H₂₀F₃N₅O₄ and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
• PubChem CID: 150004213
• Molecular Formula: C₂₆H₂₀F₃N₅O₄
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.15
• IUPAC Name: 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(=O)cc3C)cc2)ccn1
• InChI: InChI=1S/C26H20F3N5O4/c1-15-12-22(35)34(18-5-3-4-16(13-18)26(27,28)29)33-23(15)25(37)32-17-6-8-19(9-7-17)38-20-10-11-31-21(14-20)24(36)30-2/h3-14H,1-2H3,(H,30,36)(H,32,37)
• InChIKey: DBYAZINXOQPSBA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?

The IUPAC name of 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 150004213) is 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?

The canonical SMILES for 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(=O)cc3C)cc2)ccn1.

What is the InChIKey of 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?

The InChIKey is DBYAZINXOQPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c1-15-12-22(35)34(18-5-3-4-16(13-18)26(27,28)29)33-23(15)25(37)32-17-6-8-19(9-7-17)38-20-10-11-31-21(14-20)24(36)30-2/h3-14H,1-2H3,(H,30,36)(H,32,37).

What are the key properties of 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?

4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 523.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 150004213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150004213 — identifiers, structure, computed properties (public domain)

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