3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea

C18H18F5N7O3S — CID 142465385

IUPAC3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F5N7O3S/c1-5-34(32,33)10-6-7-12(26-16(31)29(2)3)25-13(10)15-24-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,25,26,31)
InChIKeyBGUDHYLBZVBYAW-UHFFFAOYSA-N
MW507.45 g/mol
LogP2.97
Rot. Bonds5

About 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea

3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea (PubChem CID 142465385) has the molecular formula C18H18F5N7O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea
PubChem CID142465385
Molecular FormulaC18H18F5N7O3S
Molecular Weight507.45 g/mol
Exact Mass507.11
IUPAC Name3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F5N7O3S/c1-5-34(32,33)10-6-7-12(26-16(31)29(2)3)25-13(10)15-24-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,25,26,31)
InChIKeyBGUDHYLBZVBYAW-UHFFFAOYSA-N
XLogP2.97
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea (CID 142465385) is 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea is CCS(=O)(=O)c1ccc(NC(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The InChIKey is BGUDHYLBZVBYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N7O3S/c1-5-34(32,33)10-6-7-12(26-16(31)29(2)3)25-13(10)15-24-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,25,26,31).
What are the key properties of 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea has a molecular weight of 507.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 142465385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).