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

C21H21F6N7O2 — CID 137377879

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

1-[2-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377879) has the molecular formula C21H21F6N7O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[2-ethoxy-3-methyl-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-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377879
• Molecular Formula: C21H21F6N7O2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[2-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: CCOc1nc(C(F)(F)F)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
• InChI: InChI=1S/C21H21F6N7O2/c1-5-36-18-11(3)14(7-15(30-18)20(22,23)24)29-19(35)28-8-12-6-10(2)16(32-31-12)13-9-34(4)33-17(13)21(25,26)27/h6-7,9H,5,8H2,1-4H3,(H2,28,29,30,35)
• InChIKey: VDBWRPDDBYPZSY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-3-methyl-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-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377879) is 1-[2-ethoxy-3-methyl-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-ethoxy-3-methyl-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-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1nc(C(F)(F)F)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C.

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

The InChIKey is VDBWRPDDBYPZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O2/c1-5-36-18-11(3)14(7-15(30-18)20(22,23)24)29-19(35)28-8-12-6-10(2)16(32-31-12)13-9-34(4)33-17(13)21(25,26)27/h6-7,9H,5,8H2,1-4H3,(H2,28,29,30,35).

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

1-[2-ethoxy-3-methyl-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 517.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethoxy-3-methyl-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 137377879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).