1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C23H19F3N6O2S — CID 122307035

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 122307035) has the molecular formula C23H19F3N6O2S and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
• PubChem CID: 122307035
• Molecular Formula: C23H19F3N6O2S
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.12
• IUPAC Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
• SMILES: Cc1ncn(-c2ccc(Oc3ccc(NC(=O)Nc4ccc(SC(F)(F)F)cc4)cc3)nn2)c1C
• InChI: InChI=1S/C23H19F3N6O2S/c1-14-15(2)32(13-27-14)20-11-12-21(31-30-20)34-18-7-3-16(4-8-18)28-22(33)29-17-5-9-19(10-6-17)35-23(24,25)26/h3-13H,1-2H3,(H2,28,29,33)
• InChIKey: RKVADVJDSBZGAT-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 122307035) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is Cc1ncn(-c2ccc(Oc3ccc(NC(=O)Nc4ccc(SC(F)(F)F)cc4)cc3)nn2)c1C.

What is the InChIKey of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?

The InChIKey is RKVADVJDSBZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2S/c1-14-15(2)32(13-27-14)20-11-12-21(31-30-20)34-18-7-3-16(4-8-18)28-22(33)29-17-5-9-19(10-6-17)35-23(24,25)26/h3-13H,1-2H3,(H2,28,29,33).

What are the key properties of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 500.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 122307035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).