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

C28H25F4N5O — CID 177327586

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

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327586) has the molecular formula C28H25F4N5O and a molecular weight of 523.53 g/mol. Its IUPAC name is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• PubChem CID: 177327586
• Molecular Formula: C28H25F4N5O
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• SMILES: Cc1cccc(F)c1C1CCC(c2cc(-c3ccncn3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1
• InChI: InChI=1S/C28H25F4N5O/c1-17-4-2-6-22(29)26(17)19-9-7-18(8-10-19)20-14-24(23-11-13-33-16-35-23)36-37(27(20)38)15-25-21(28(30,31)32)5-3-12-34-25/h2-6,11-14,16,18-19H,7-10,15H2,1H3
• InChIKey: MXCYBKAQLMRLFQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	6.05
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-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The IUPAC name of 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327586) is 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-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-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The canonical SMILES for 4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cc1cccc(F)c1C1CCC(c2cc(-c3ccncn3)nn(Cc3ncccc3C(F)(F)F)c2=O)CC1.

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

The InChIKey is MXCYBKAQLMRLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O/c1-17-4-2-6-22(29)26(17)19-9-7-18(8-10-19)20-14-24(23-11-13-33-16-35-23)36-37(27(20)38)15-25-21(28(30,31)32)5-3-12-34-25/h2-6,11-14,16,18-19H,7-10,15H2,1H3.

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

4-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-6-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 523.53 g/mol, XLogP of 6.05, 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-pyrimidin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).