3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen

C17H20F3N7O3S — CID 142465394

About 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen

3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen (PubChem CID 142465394) has the molecular formula C17H20F3N7O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen
• PubChem CID: 142465394
• Molecular Formula: C17H20F3N7O3S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen
• SMILES: CCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.[H][H]
• InChI: InChI=1S/C17H18F3N7O3S.H2/c1-5-31(29,30)10-6-7-12(23-16(28)26(2)3)22-13(10)15-21-9-8-11(17(18,19)20)24-25-14(9)27(15)4;/h6-8H,5H2,1-4H3,(H,22,23,28);1H
• InChIKey: ZDGDGORYRAGKJX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen?

The IUPAC name of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen (CID 142465394) is 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen.

What is the SMILES notation for 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen?

The canonical SMILES for 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen is CCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.[H][H].

What is the InChIKey of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen?

The InChIKey is ZDGDGORYRAGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O3S.H2/c1-5-31(29,30)10-6-7-12(23-16(28)26(2)3)22-13(10)15-21-9-8-11(17(18,19)20)24-25-14(9)27(15)4;/h6-8H,5H2,1-4H3,(H,22,23,28);1H.

What are the key properties of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen?

3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen has a molecular weight of 459.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea;molecular hydrogen is sourced from PubChem (CID 142465394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).