4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C29H28F5N5O — CID 177327858

About 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327858) has the molecular formula C29H28F5N5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177327858
• Molecular Formula: C29H28F5N5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: Cc1cccc(F)c1.Cc1ncc(F)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1
• InChI: InChI=1S/C22H21F4N5O.C7H7F/c1-13-28-11-17(23)20(29-13)18-10-15(14-6-3-2-4-7-14)21(32)31(30-18)12-19-16(22(24,25)26)8-5-9-27-19;1-6-3-2-4-7(8)5-6/h5,8-11,14H,2-4,6-7,12H2,1H3;2-5H,1H3
• InChIKey: AAVBGJNDHGGZDY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The IUPAC name of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327858) is 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.Cc1ncc(F)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1.

What is the InChIKey of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The InChIKey is AAVBGJNDHGGZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O.C7H7F/c1-13-28-11-17(23)20(29-13)18-10-15(14-6-3-2-4-7-14)21(32)31(30-18)12-19-16(22(24,25)26)8-5-9-27-19;1-6-3-2-4-7(8)5-6/h5,8-11,14H,2-4,6-7,12H2,1H3;2-5H,1H3.

What are the key properties of 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 557.57 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).