6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C28H24F8N6O — CID 177328046

About 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328046) has the molecular formula C28H24F8N6O and a molecular weight of 612.53 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• PubChem CID: 177328046
• Molecular Formula: C28H24F8N6O
• Molecular Weight: 612.53 g/mol
• Exact Mass: 612.19
• IUPAC Name: 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• SMILES: Cn1ncc(-c2cc(C3CCC(c4cnccc4C(F)(F)F)CC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)c1C(F)F
• InChI: InChI=1S/C28H24F8N6O/c1-41-24(25(29)30)19(13-39-41)22-11-17(26(43)42(40-22)14-23-21(28(34,35)36)3-2-9-38-23)15-4-6-16(7-5-15)18-12-37-10-8-20(18)27(31,32)33/h2-3,8-13,15-16,25H,4-7,14H2,1H3
• InChIKey: WNCPVHZVNSZAQK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328046) is 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

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

The canonical SMILES for 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is Cn1ncc(-c2cc(C3CCC(c4cnccc4C(F)(F)F)CC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)c1C(F)F.

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

The InChIKey is WNCPVHZVNSZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8N6O/c1-41-24(25(29)30)19(13-39-41)22-11-17(26(43)42(40-22)14-23-21(28(34,35)36)3-2-9-38-23)15-4-6-16(7-5-15)18-12-37-10-8-20(18)27(31,32)33/h2-3,8-13,15-16,25H,4-7,14H2,1H3.

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

6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 612.53 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-4-[4-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).