4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C28H24F7N5O — CID 177328279

About 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328279) has the molecular formula C28H24F7N5O and a molecular weight of 579.52 g/mol. Its IUPAC name is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• PubChem CID: 177328279
• Molecular Formula: C28H24F7N5O
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• SMILES: Cc1cccc(F)c1C1CCC(c2cc(-c3cnn(C(F)(F)F)c3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
• InChI: InChI=1S/C28H24F7N5O/c1-16-4-2-6-22(29)25(16)18-9-7-17(8-10-18)20-12-23(19-13-37-40(14-19)28(33,34)35)38-39(26(20)41)15-24-21(27(30,31)32)5-3-11-36-24/h2-6,11-14,17-18H,7-10,15H2,1H3
• InChIKey: XYHGDLQUTYZSKK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The IUPAC name of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328279) is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

What is the SMILES notation for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The canonical SMILES for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1cccc(F)c1C1CCC(c2cc(-c3cnn(C(F)(F)F)c3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1.

What is the InChIKey of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The InChIKey is XYHGDLQUTYZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F7N5O/c1-16-4-2-6-22(29)25(16)18-9-7-17(8-10-18)20-12-23(19-13-37-40(14-19)28(33,34)35)38-39(26(20)41)15-24-21(27(30,31)32)5-3-11-36-24/h2-6,11-14,17-18H,7-10,15H2,1H3.

What are the key properties of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 579.52 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).