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

C18H10Cl2F2N6O4 — CID 153374544

IUPAC2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H10Cl2F2N6O4/c19-10-1-8(28-17(31)24-16(30)12(6-23)27-28)2-11(20)14(10)32-13-3-9(15(29)26-25-13)7-4-18(21,22)5-7/h1-3,7H,4-5H2,(H,26,29)(H,24,30,31)
InChIKeyQWUXHZUKKAXBEU-UHFFFAOYSA-N
MW483.22 g/mol
LogP2.49
Rot. Bonds4

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

2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 153374544) has the molecular formula C18H10Cl2F2N6O4 and a molecular weight of 483.22 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID153374544
Molecular FormulaC18H10Cl2F2N6O4
Molecular Weight483.22 g/mol
Exact Mass482.01
IUPAC Name2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H10Cl2F2N6O4/c19-10-1-8(28-17(31)24-16(30)12(6-23)27-28)2-11(20)14(10)32-13-3-9(15(29)26-25-13)7-4-18(21,22)5-7/h1-3,7H,4-5H2,(H,26,29)(H,24,30,31)
InChIKeyQWUXHZUKKAXBEU-UHFFFAOYSA-N
XLogP2.49
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 153374544) is 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is QWUXHZUKKAXBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F2N6O4/c19-10-1-8(28-17(31)24-16(30)12(6-23)27-28)2-11(20)14(10)32-13-3-9(15(29)26-25-13)7-4-18(21,22)5-7/h1-3,7H,4-5H2,(H,26,29)(H,24,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 483.22 g/mol, XLogP of 2.49, 4 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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 153374544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).