2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine

C17H16F5N5O2S — CID 137301794

IUPAC2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
SMILESC=Cc1cnc(N2N=c3nc(C(F)(F)C(F)(F)F)[nH]c3=CC2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H16F5N5O2S/c1-4-10-7-12(30(28,29)5-2)14(23-8-10)27-9(3)6-11-13(26-27)25-15(24-11)16(18,19)17(20,21)22/h4,6-9H,1,5H2,2-3H3,(H,24,25,26)
InChIKeyREBRYWWDXBFKAQ-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.12
Rot. Bonds5

About 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine

2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine (PubChem CID 137301794) has the molecular formula C17H16F5N5O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
PubChem CID137301794
Molecular FormulaC17H16F5N5O2S
Molecular Weight449.41 g/mol
Exact Mass449.09
IUPAC Name2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
SMILESC=Cc1cnc(N2N=c3nc(C(F)(F)C(F)(F)F)[nH]c3=CC2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H16F5N5O2S/c1-4-10-7-12(30(28,29)5-2)14(23-8-10)27-9(3)6-11-13(26-27)25-15(24-11)16(18,19)17(20,21)22/h4,6-9H,1,5H2,2-3H3,(H,24,25,26)
InChIKeyREBRYWWDXBFKAQ-UHFFFAOYSA-N
XLogP2.12
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The IUPAC name of 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine (CID 137301794) is 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine.
What is the SMILES notation for 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The canonical SMILES for 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine is C=Cc1cnc(N2N=c3nc(C(F)(F)C(F)(F)F)[nH]c3=CC2C)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The InChIKey is REBRYWWDXBFKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N5O2S/c1-4-10-7-12(30(28,29)5-2)14(23-8-10)27-9(3)6-11-13(26-27)25-15(24-11)16(18,19)17(20,21)22/h4,6-9H,1,5H2,2-3H3,(H,24,25,26).
What are the key properties of 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine has a molecular weight of 449.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine is sourced from PubChem (CID 137301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).