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

C17H18F3N7O3S — CID 142465395

IUPAC3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)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)F)nnc2n1C
InChIInChI=1S/C17H18F3N7O3S/c1-5-31(29,30)10-6-7-12(23-16(28)26(2)3)22-13(10)15-21-9-8-11(17(18,19)20)24-25-14(9)27(15)4/h6-8H,5H2,1-4H3,(H,22,23,28)
InChIKeyVXYBWLJTWZOSQC-UHFFFAOYSA-N
MW457.44 g/mol
LogP2.33
Rot. Bonds4

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

3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea (PubChem CID 142465395) has the molecular formula C17H18F3N7O3S and a molecular weight of 457.44 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea
PubChem CID142465395
Molecular FormulaC17H18F3N7O3S
Molecular Weight457.44 g/mol
Exact Mass457.11
IUPAC Name3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)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)F)nnc2n1C
InChIInChI=1S/C17H18F3N7O3S/c1-5-31(29,30)10-6-7-12(23-16(28)26(2)3)22-13(10)15-21-9-8-11(17(18,19)20)24-25-14(9)27(15)4/h6-8H,5H2,1-4H3,(H,22,23,28)
InChIKeyVXYBWLJTWZOSQC-UHFFFAOYSA-N
XLogP2.33
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea (CID 142465395) is 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)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-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)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)F)nnc2n1C.
What is the InChIKey of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
The InChIKey is VXYBWLJTWZOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O3S/c1-5-31(29,30)10-6-7-12(23-16(28)26(2)3)22-13(10)15-21-9-8-11(17(18,19)20)24-25-14(9)27(15)4/h6-8H,5H2,1-4H3,(H,22,23,28).
What are the key properties of 3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea?
3-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea has a molecular weight of 457.44 g/mol, XLogP of 2.33, 4 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-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 142465395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).