1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea

C15H14F3N7O3S — CID 142465383

About 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea

1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea (PubChem CID 142465383) has the molecular formula C15H14F3N7O3S and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea
• PubChem CID: 142465383
• Molecular Formula: C15H14F3N7O3S
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.08
• IUPAC Name: 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea
• SMILES: CNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1
• InChI: InChI=1S/C15H14F3N7O3S/c1-19-14(26)22-10-5-4-8(29(3,27)28)11(21-10)13-20-7-6-9(15(16,17)18)23-24-12(7)25(13)2/h4-6H,1-3H3,(H2,19,21,22,26)
• InChIKey: CVSOUFUQLFJSSI-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?

The IUPAC name of 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea (CID 142465383) is 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea is CNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1.

What is the InChIKey of 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?

The InChIKey is CVSOUFUQLFJSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7O3S/c1-19-14(26)22-10-5-4-8(29(3,27)28)11(21-10)13-20-7-6-9(15(16,17)18)23-24-12(7)25(13)2/h4-6H,1-3H3,(H2,19,21,22,26).

What are the key properties of 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?

1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea has a molecular weight of 429.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea is sourced from PubChem (CID 142465383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).