5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile

C16H13F5N6O2S — CID 137370042

IUPAC5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1cc(C#N)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C16H13F5N6O2S/c1-3-30(28,29)11-5-9(6-22)7-23-13(11)27-8(2)4-10-12(26-27)25-14(24-10)15(17,18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyZDINUHNSZZWXOH-UHFFFAOYSA-N
MW448.38 g/mol
LogP1.35
Rot. Bonds4

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

5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile (PubChem CID 137370042) has the molecular formula C16H13F5N6O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile
PubChem CID137370042
Molecular FormulaC16H13F5N6O2S
Molecular Weight448.38 g/mol
Exact Mass448.07
IUPAC Name5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1cc(C#N)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C16H13F5N6O2S/c1-3-30(28,29)11-5-9(6-22)7-23-13(11)27-8(2)4-10-12(26-27)25-14(24-10)15(17,18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyZDINUHNSZZWXOH-UHFFFAOYSA-N
XLogP1.35
TPSA115.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile (CID 137370042) is 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile is CCS(=O)(=O)c1cc(C#N)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C.
What is the InChIKey of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is ZDINUHNSZZWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N6O2S/c1-3-30(28,29)11-5-9(6-22)7-23-13(11)27-8(2)4-10-12(26-27)25-14(24-10)15(17,18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,25,26).
What are the key properties of 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile?
5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 448.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137370042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).