3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

C39H22Cl2F10N8O6 — CID 160896989

About 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 160896989) has the molecular formula C39H22Cl2F10N8O6 and a molecular weight of 959.54 g/mol. Its IUPAC name is 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
• PubChem CID: 160896989
• Molecular Formula: C39H22Cl2F10N8O6
• Molecular Weight: 959.54 g/mol
• Exact Mass: 958.09
• IUPAC Name: 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
• SMILES: COc1nnc(C(F)F)cc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3cc(C(F)F)n[nH]c3=O)c2=O)c1
• InChI: InChI=1S/C20H12ClF5N4O3.C19H10ClF5N4O3/c1-32-18-11(6-15(17(22)23)28-29-18)9-30-3-2-14(20(24,25)26)16(19(30)31)33-13-5-10(8-27)4-12(21)7-13;20-11-3-9(7-26)4-12(6-11)32-15-13(19(23,24)25)1-2-29(18(15)31)8-10-5-14(16(21)22)27-28-17(10)30/h2-7,17H,9H2,1H3;1-6,16H,8H2,(H,28,30)
• InChIKey: SOZVPCJJNFKYEG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 190.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.54
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?

The IUPAC name of 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 160896989) is 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is COc1nnc(C(F)F)cc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3cc(C(F)F)n[nH]c3=O)c2=O)c1.

What is the InChIKey of 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?

The InChIKey is SOZVPCJJNFKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF5N4O3.C19H10ClF5N4O3/c1-32-18-11(6-15(17(22)23)28-29-18)9-30-3-2-14(20(24,25)26)16(19(30)31)33-13-5-10(8-27)4-12(21)7-13;20-11-3-9(7-26)4-12(6-11)32-15-13(19(23,24)25)1-2-29(18(15)31)8-10-5-14(16(21)22)27-28-17(10)30/h2-7,17H,9H2,1H3;1-6,16H,8H2,(H,28,30).

What are the key properties of 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?

3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 959.54 g/mol, XLogP of 9.22, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 160896989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).