3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile

C19H11F6N5O3 — CID 86578636

About 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile

3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile (PubChem CID 86578636) has the molecular formula C19H11F6N5O3 and a molecular weight of 471.32 g/mol. Its IUPAC name is 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
• PubChem CID: 86578636
• Molecular Formula: C19H11F6N5O3
• Molecular Weight: 471.32 g/mol
• Exact Mass: 471.08
• IUPAC Name: 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
• SMILES: CC(F)(F)c1cc(Cn2cnc(C(F)(F)F)c(Oc3cccc(C#N)c3F)c2=O)c(=O)[nH]n1
• InChI: InChI=1S/C19H11F6N5O3/c1-18(21,22)12-5-10(16(31)29-28-12)7-30-8-27-15(19(23,24)25)14(17(30)32)33-11-4-2-3-9(6-26)13(11)20/h2-5,8H,7H2,1H3,(H,29,31)
• InChIKey: WSEYJDITTGPBBS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.32
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile?

The IUPAC name of 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile (CID 86578636) is 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile.

What is the SMILES notation for 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile?

The canonical SMILES for 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile is CC(F)(F)c1cc(Cn2cnc(C(F)(F)F)c(Oc3cccc(C#N)c3F)c2=O)c(=O)[nH]n1.

What is the InChIKey of 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile?

The InChIKey is WSEYJDITTGPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5O3/c1-18(21,22)12-5-10(16(31)29-28-12)7-30-8-27-15(19(23,24)25)14(17(30)32)33-11-4-2-3-9(6-26)13(11)20/h2-5,8H,7H2,1H3,(H,29,31).

What are the key properties of 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile?

3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile has a molecular weight of 471.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 86578636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).