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

C29H29F4N5O — CID 177328171

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

4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177328171) has the molecular formula C29H29F4N5O and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• PubChem CID: 177328171
• Molecular Formula: C29H29F4N5O
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
• SMILES: Cc1cc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)ncn1.Cc1cccc(F)c1
• InChI: InChI=1S/C22H22F3N5O.C7H7F/c1-14-10-18(28-13-27-14)19-11-16(15-6-3-2-4-7-15)21(31)30(29-19)12-20-17(22(23,24)25)8-5-9-26-20;1-6-3-2-4-7(8)5-6/h5,8-11,13,15H,2-4,6-7,12H2,1H3;2-5H,1H3
• InChIKey: BRSNXXQODQNFPQ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177328171) is 4-cyclohexyl-6-(6-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-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cc(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)ncn1.Cc1cccc(F)c1.

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

The InChIKey is BRSNXXQODQNFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O.C7H7F/c1-14-10-18(28-13-27-14)19-11-16(15-6-3-2-4-7-15)21(31)30(29-19)12-20-17(22(23,24)25)8-5-9-26-20;1-6-3-2-4-7(8)5-6/h5,8-11,13,15H,2-4,6-7,12H2,1H3;2-5H,1H3.

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

4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 539.58 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-(6-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).