1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H17F3N6O2 — CID 122306588

About 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122306588) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 122306588
• Molecular Formula: C22H17F3N6O2
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.14
• IUPAC Name: 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1nccn1-c1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nn1
• InChI: InChI=1S/C22H17F3N6O2/c1-14-26-11-12-31(14)19-9-10-20(30-29-19)33-18-7-5-16(6-8-18)27-21(32)28-17-4-2-3-15(13-17)22(23,24)25/h2-13H,1H3,(H2,27,28,32)
• InChIKey: WDDOPZLYMCIWKW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122306588) is 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nccn1-c1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nn1.

What is the InChIKey of 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is WDDOPZLYMCIWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-14-26-11-12-31(14)19-9-10-20(30-29-19)33-18-7-5-16(6-8-18)27-21(32)28-17-4-2-3-15(13-17)22(23,24)25/h2-13H,1H3,(H2,27,28,32).

What are the key properties of 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 454.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122306588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).