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

C16H16F5N7O3S — CID 137370232

IUPAC5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide
SMILESCCS(=O)(=O)c1cc(C(N)=NO)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C16H16F5N7O3S/c1-3-32(30,31)10-5-8(11(22)27-29)6-23-13(10)28-7(2)4-9-12(26-28)25-14(24-9)15(17,18)16(19,20)21/h4-7,29H,3H2,1-2H3,(H2,22,27)(H,24,25,26)
InChIKeyIASXBFGVUGTSSH-UHFFFAOYSA-N
MW481.41 g/mol
LogP0.57
Rot. Bonds5

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

5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide (PubChem CID 137370232) has the molecular formula C16H16F5N7O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide
PubChem CID137370232
Molecular FormulaC16H16F5N7O3S
Molecular Weight481.41 g/mol
Exact Mass481.10
IUPAC Name5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide
SMILESCCS(=O)(=O)c1cc(C(N)=NO)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C16H16F5N7O3S/c1-3-32(30,31)10-5-8(11(22)27-29)6-23-13(10)28-7(2)4-9-12(26-28)25-14(24-9)15(17,18)16(19,20)21/h4-7,29H,3H2,1-2H3,(H2,22,27)(H,24,25,26)
InChIKeyIASXBFGVUGTSSH-UHFFFAOYSA-N
XLogP0.57
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide?
The IUPAC name of 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide (CID 137370232) is 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide.
What is the SMILES notation for 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide?
The canonical SMILES for 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide is CCS(=O)(=O)c1cc(C(N)=NO)cnc1N1N=c2nc(C(F)(F)C(F)(F)F)[nH]c2=CC1C.
What is the InChIKey of 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide?
The InChIKey is IASXBFGVUGTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N7O3S/c1-3-32(30,31)10-5-8(11(22)27-29)6-23-13(10)28-7(2)4-9-12(26-28)25-14(24-9)15(17,18)16(19,20)21/h4-7,29H,3H2,1-2H3,(H2,22,27)(H,24,25,26).
What are the key properties of 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide?
5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide has a molecular weight of 481.41 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N'-hydroxy-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]pyridine-3-carboximidamide is sourced from PubChem (CID 137370232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).