1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C20H17F8N7O2 — CID 137377893

About 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377893) has the molecular formula C20H17F8N7O2 and a molecular weight of 539.39 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377893
• Molecular Formula: C20H17F8N7O2
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.13
• IUPAC Name: 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: Cc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
• InChI: InChI=1S/C20H17F8N7O2/c1-9-3-11(32-33-16(9)12-7-35(2)34-17(12)20(26,27)28)6-29-18(36)30-10-4-13(19(23,24)25)31-15(5-10)37-8-14(21)22/h3-5,7,14H,6,8H2,1-2H3,(H2,29,30,31,36)
• InChIKey: JZEQJGMXKZCXAD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377893) is 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

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

The canonical SMILES for 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F.

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

The InChIKey is JZEQJGMXKZCXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F8N7O2/c1-9-3-11(32-33-16(9)12-7-35(2)34-17(12)20(26,27)28)6-29-18(36)30-10-4-13(19(23,24)25)31-15(5-10)37-8-14(21)22/h3-5,7,14H,6,8H2,1-2H3,(H2,29,30,31,36).

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

1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 539.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).