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

C17H12Cl2F2N6O4 — CID 155268787

IUPAC6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H12Cl2F2N6O4/c18-9-1-7(27-16(30)23-15(29)13(22)26-27)2-10(19)12(9)31-11-3-8(14(28)25-24-11)6-4-17(20,21)5-6/h1-3,6H,4-5H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyGVAZHBXTIKSYSN-UHFFFAOYSA-N
MW473.22 g/mol
LogP2.20
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268787) has the molecular formula C17H12Cl2F2N6O4 and a molecular weight of 473.22 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268787
Molecular FormulaC17H12Cl2F2N6O4
Molecular Weight473.22 g/mol
Exact Mass472.03
IUPAC Name6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H12Cl2F2N6O4/c18-9-1-7(27-16(30)23-15(29)13(22)26-27)2-10(19)12(9)31-11-3-8(14(28)25-24-11)6-4-17(20,21)5-6/h1-3,6H,4-5H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyGVAZHBXTIKSYSN-UHFFFAOYSA-N
XLogP2.20
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.22
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268787) is 6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is Nc1nn(-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 6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GVAZHBXTIKSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N6O4/c18-9-1-7(27-16(30)23-15(29)13(22)26-27)2-10(19)12(9)31-11-3-8(14(28)25-24-11)6-4-17(20,21)5-6/h1-3,6H,4-5H2,(H2,22,26)(H,25,28)(H,23,29,30).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[[5-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 473.22 g/mol, XLogP of 2.20, 4 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-(3,3-difluorocyclobutyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).