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

C22H23F6N5O2 — CID 158343608

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

1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (PubChem CID 158343608) has the molecular formula C22H23F6N5O2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
• PubChem CID: 158343608
• Molecular Formula: C22H23F6N5O2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
• SMILES: CCOc1cc(CC(O)CCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C22H23F6N5O2/c1-4-35-18-10-13(9-17(29-18)21(23,24)25)8-15(34)6-5-14-7-12(2)19(31-30-14)16-11-33(3)32-20(16)22(26,27)28/h7,9-11,15,34H,4-6,8H2,1-3H3
• InChIKey: GRLMQDVCXCQUHQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (CID 158343608) is 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol.

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

The canonical SMILES for 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol is CCOc1cc(CC(O)CCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1.

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

The InChIKey is GRLMQDVCXCQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O2/c1-4-35-18-10-13(9-17(29-18)21(23,24)25)8-15(34)6-5-14-7-12(2)19(31-30-14)16-11-33(3)32-20(16)22(26,27)28/h7,9-11,15,34H,4-6,8H2,1-3H3.

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

1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol has a molecular weight of 503.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol is sourced from PubChem (CID 158343608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).