7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline

C19H15BrF5N5O2S — CID 142370721

IUPAC7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C19H15BrF5N5O2S/c1-3-33(31,32)14-7-10-4-5-11(20)8-12(10)26-16(14)30-9(2)6-13-15(29-30)28-17(27-13)18(21,22)19(23,24)25/h4-9H,3H2,1-2H3,(H,27,28,29)
InChIKeyQYUXSOZUCGLABV-UHFFFAOYSA-N
MW552.32 g/mol
LogP3.39
Rot. Bonds4

About 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline

7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline (PubChem CID 142370721) has the molecular formula C19H15BrF5N5O2S and a molecular weight of 552.32 g/mol. Its IUPAC name is 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline.

Molecular Properties

Compound Name7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline
PubChem CID142370721
Molecular FormulaC19H15BrF5N5O2S
Molecular Weight552.32 g/mol
Exact Mass551.00
IUPAC Name7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C19H15BrF5N5O2S/c1-3-33(31,32)14-7-10-4-5-11(20)8-12(10)26-16(14)30-9(2)6-13-15(29-30)28-17(27-13)18(21,22)19(23,24)25/h4-9H,3H2,1-2H3,(H,27,28,29)
InChIKeyQYUXSOZUCGLABV-UHFFFAOYSA-N
XLogP3.39
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboxamide
CID 156649323
7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline
CID 175725848
7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline
CID 142396840
7-bromo-3-ethylquinolin-2-amine;hydrochloride
CID 43866055
7-bromo-2-chloroquinoline;2-methylpropan-2-amine
CID 135311981
7-bromo-3-methylquinolin-2-amine
CID 17039635
8-bromo-3-methyl-3,4-dihydro-1H-oxazino[3,4-b]quinoline
CID 155362937
7-bromo-3-methylquinolin-2-amine;hydrochloride
CID 43865982
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 155685582
6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
CID 64724549
5-bromo-1,2-bis(2,2-dimethylpropyl)benzimidazole
CID 90864285
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline?
The IUPAC name of 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline (CID 142370721) is 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline.
What is the SMILES notation for 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline?
The canonical SMILES for 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline is CCS(=O)(=O)c1cc2ccc(Br)cc2nc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C.
What is the InChIKey of 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline?
The InChIKey is QYUXSOZUCGLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF5N5O2S/c1-3-33(31,32)14-7-10-4-5-11(20)8-12(10)26-16(14)30-9(2)6-13-15(29-30)28-17(27-13)18(21,22)19(23,24)25/h4-9H,3H2,1-2H3,(H,27,28,29).
What are the key properties of 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline?
7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline has a molecular weight of 552.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline is sourced from PubChem (CID 142370721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).