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

C18H18F5N7O2S — CID 142465407

IUPAC1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea
SMILESCCS(=O)c1ccc(N(C)C(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F5N7O2S/c1-5-33(32)10-6-7-12(29(3)16(31)24-2)26-13(10)15-25-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,24,31)
InChIKeyBZZGWEFWIWTLOG-UHFFFAOYSA-N
MW491.45 g/mol
LogP2.98
Rot. Bonds5

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

1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea (PubChem CID 142465407) has the molecular formula C18H18F5N7O2S and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea
PubChem CID142465407
Molecular FormulaC18H18F5N7O2S
Molecular Weight491.45 g/mol
Exact Mass491.12
IUPAC Name1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea
SMILESCCS(=O)c1ccc(N(C)C(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F5N7O2S/c1-5-33(32)10-6-7-12(29(3)16(31)24-2)26-13(10)15-25-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,24,31)
InChIKeyBZZGWEFWIWTLOG-UHFFFAOYSA-N
XLogP2.98
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 52.98
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 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea?
The IUPAC name of 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea (CID 142465407) is 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea?
The canonical SMILES for 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea is CCS(=O)c1ccc(N(C)C(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea?
The InChIKey is BZZGWEFWIWTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N7O2S/c1-5-33(32)10-6-7-12(29(3)16(31)24-2)26-13(10)15-25-9-8-11(17(19,20)18(21,22)23)27-28-14(9)30(15)4/h6-8H,5H2,1-4H3,(H,24,31).
What are the key properties of 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea?
1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea has a molecular weight of 491.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfinyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3-dimethylurea is sourced from PubChem (CID 142465407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).