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

C19H16Cl2F2N6O4 — CID 155268855

IUPAC6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C1CC(F)(F)C1
InChIInChI=1S/C19H16Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10-4-13(26-27-16(10)30)33-14-11(20)2-9(3-12(14)21)29-18(32)25-17(31)15(24)28-29/h2-4,7-8H,5-6H2,1H3,(H2,24,28)(H,27,30)(H,25,31,32)
InChIKeyYKJKNOKNWZFCDM-UHFFFAOYSA-N
MW501.28 g/mol
LogP2.83
Rot. Bonds5

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

6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268855) has the molecular formula C19H16Cl2F2N6O4 and a molecular weight of 501.28 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268855
Molecular FormulaC19H16Cl2F2N6O4
Molecular Weight501.28 g/mol
Exact Mass500.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C1CC(F)(F)C1
InChIInChI=1S/C19H16Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10-4-13(26-27-16(10)30)33-14-11(20)2-9(3-12(14)21)29-18(32)25-17(31)15(24)28-29/h2-4,7-8H,5-6H2,1H3,(H2,24,28)(H,27,30)(H,25,31,32)
InChIKeyYKJKNOKNWZFCDM-UHFFFAOYSA-N
XLogP2.83
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268855) is 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is CC(c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C1CC(F)(F)C1.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YKJKNOKNWZFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N6O4/c1-7(8-5-19(22,23)6-8)10-4-13(26-27-16(10)30)33-14-11(20)2-9(3-12(14)21)29-18(32)25-17(31)15(24)28-29/h2-4,7-8H,5-6H2,1H3,(H2,24,28)(H,27,30)(H,25,31,32).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 501.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).