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

C23H25F6N5O3 — CID 158403098

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

1-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (PubChem CID 158403098) has the molecular formula C23H25F6N5O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
• PubChem CID: 158403098
• Molecular Formula: C23H25F6N5O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
• SMILES: COCCOc1cc(CC(O)CCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C23H25F6N5O3/c1-13-8-15(31-32-20(13)17-12-34(2)33-21(17)23(27,28)29)4-5-16(35)9-14-10-18(22(24,25)26)30-19(11-14)37-7-6-36-3/h8,10-12,16,35H,4-7,9H2,1-3H3
• InChIKey: GYIOVYWKACHFOL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (CID 158403098) is 1-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol is COCCOc1cc(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-(2-methoxyethoxy)-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol?

The InChIKey is GYIOVYWKACHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N5O3/c1-13-8-15(31-32-20(13)17-12-34(2)33-21(17)23(27,28)29)4-5-16(35)9-14-10-18(22(24,25)26)30-19(11-14)37-7-6-36-3/h8,10-12,16,35H,4-7,9H2,1-3H3.

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

1-[2-(2-methoxyethoxy)-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 533.47 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyethoxy)-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 158403098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).