3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C23H11ClF5N5O3 — CID 86579017

About 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 86579017) has the molecular formula C23H11ClF5N5O3 and a molecular weight of 535.82 g/mol. Its IUPAC name is 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 86579017
• Molecular Formula: C23H11ClF5N5O3
• Molecular Weight: 535.82 g/mol
• Exact Mass: 535.05
• IUPAC Name: 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4cccc(F)c4F)n[nH]c3=O)c2=O)c1
• InChI: InChI=1S/C23H11ClF5N5O3/c24-13-4-11(8-30)5-14(7-13)37-19-20(23(27,28)29)31-10-34(22(19)36)9-12-6-17(32-33-21(12)35)15-2-1-3-16(25)18(15)26/h1-7,10H,9H2,(H,33,35)
• InChIKey: OYFJKCVHONXQKZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 86579017) is 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

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

The canonical SMILES for 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4cccc(F)c4F)n[nH]c3=O)c2=O)c1.

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

The InChIKey is OYFJKCVHONXQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF5N5O3/c24-13-4-11(8-30)5-14(7-13)37-19-20(23(27,28)29)31-10-34(22(19)36)9-12-6-17(32-33-21(12)35)15-2-1-3-16(25)18(15)26/h1-7,10H,9H2,(H,33,35).

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

3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 535.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[[3-(2,3-difluorophenyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 86579017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).