6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one

C17H16F3N7O3S — CID 137400548

IUPAC6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nc3cc(C(F)(F)F)nnc3n1C)n(C)c(=O)n2C
InChIInChI=1S/C17H16F3N7O3S/c1-5-31(29,30)10-7-9-14(27(4)16(28)25(9)2)22-12(10)15-21-8-6-11(17(18,19)20)23-24-13(8)26(15)3/h6-7H,5H2,1-4H3
InChIKeyZFPLWAVKEPBAID-UHFFFAOYSA-N
MW455.42 g/mol
LogP1.43
Rot. Bonds3

About 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one

6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 137400548) has the molecular formula C17H16F3N7O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID137400548
Molecular FormulaC17H16F3N7O3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC Name6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nc3cc(C(F)(F)F)nnc3n1C)n(C)c(=O)n2C
InChIInChI=1S/C17H16F3N7O3S/c1-5-31(29,30)10-7-9-14(27(4)16(28)25(9)2)22-12(10)15-21-8-6-11(17(18,19)20)23-24-13(8)26(15)3/h6-7H,5H2,1-4H3
InChIKeyZFPLWAVKEPBAID-UHFFFAOYSA-N
XLogP1.43
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one (CID 137400548) is 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one is CCS(=O)(=O)c1cc2c(nc1-c1nc3cc(C(F)(F)F)nnc3n1C)n(C)c(=O)n2C.
What is the InChIKey of 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is ZFPLWAVKEPBAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O3S/c1-5-31(29,30)10-7-9-14(27(4)16(28)25(9)2)22-12(10)15-21-8-6-11(17(18,19)20)23-24-13(8)26(15)3/h6-7H,5H2,1-4H3.
What are the key properties of 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one?
6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 455.42 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1,3-dimethyl-5-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 137400548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).