3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C30H19ClF4N6O4 — CID 86715233

About 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 86715233) has the molecular formula C30H19ClF4N6O4 and a molecular weight of 638.97 g/mol. Its IUPAC name is 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 86715233
• Molecular Formula: C30H19ClF4N6O4
• Molecular Weight: 638.97 g/mol
• Exact Mass: 638.11
• IUPAC Name: 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: COc1ccc(Cn2nc(Cn3cnc(C(F)(F)F)c(Oc4cc(Cl)cc(C#N)c4)c3=O)cc(-c3ccc(F)cn3)c2=O)cc1
• InChI: InChI=1S/C30H19ClF4N6O4/c1-44-22-5-2-17(3-6-22)14-41-28(42)24(25-7-4-20(32)13-37-25)11-21(39-41)15-40-16-38-27(30(33,34)35)26(29(40)43)45-23-9-18(12-36)8-19(31)10-23/h2-11,13,16H,14-15H2,1H3
• InChIKey: OTUMWCOSJDKPPD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 124.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 86715233) is 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is COc1ccc(Cn2nc(Cn3cnc(C(F)(F)F)c(Oc4cc(Cl)cc(C#N)c4)c3=O)cc(-c3ccc(F)cn3)c2=O)cc1.

What is the InChIKey of 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is OTUMWCOSJDKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF4N6O4/c1-44-22-5-2-17(3-6-22)14-41-28(42)24(25-7-4-20(32)13-37-25)11-21(39-41)15-40-16-38-27(30(33,34)35)26(29(40)43)45-23-9-18(12-36)8-19(31)10-23/h2-11,13,16H,14-15H2,1H3.

What are the key properties of 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 638.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[[5-(5-fluoro-2-pyridinyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 86715233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).