2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H13Cl2FN6O4 — CID 163499851

About 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 163499851) has the molecular formula C22H13Cl2FN6O4 and a molecular weight of 515.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 163499851
• Molecular Formula: C22H13Cl2FN6O4
• Molecular Weight: 515.29 g/mol
• Exact Mass: 514.04
• IUPAC Name: 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Oc3cc(CCc4ccc(F)cc4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H13Cl2FN6O4/c23-15-8-14(31-22(34)27-21(33)17(10-26)30-31)9-16(24)19(15)35-18-7-12(20(32)29-28-18)4-1-11-2-5-13(25)6-3-11/h2-3,5-9H,1,4H2,(H,29,32)(H,27,33,34)
• InChIKey: CTTZVVPCHVTOQD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.29
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 163499851) is 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(CCc4ccc(F)cc4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is CTTZVVPCHVTOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN6O4/c23-15-8-14(31-22(34)27-21(33)17(10-26)30-31)9-16(24)19(15)35-18-7-12(20(32)29-28-18)4-1-11-2-5-13(25)6-3-11/h2-3,5-9H,1,4H2,(H,29,32)(H,27,33,34).

What are the key properties of 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 515.29 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[5-[2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 163499851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).