N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide

C17H17F3N6O4S2 — CID 146403217

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)N=S(C)(C)=O)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H17F3N6O4S2/c1-5-32(29,30)11-6-9(16(27)25-31(3,4)28)8-21-13(11)15-22-10-7-12(17(18,19)20)23-24-14(10)26(15)2/h6-8H,5H2,1-4H3
InChIKeyHDTRVYWDXJGEDV-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.11
Rot. Bonds4

About N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 146403217) has the molecular formula C17H17F3N6O4S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide
PubChem CID146403217
Molecular FormulaC17H17F3N6O4S2
Molecular Weight490.49 g/mol
Exact Mass490.07
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)N=S(C)(C)=O)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H17F3N6O4S2/c1-5-32(29,30)11-6-9(16(27)25-31(3,4)28)8-21-13(11)15-22-10-7-12(17(18,19)20)23-24-14(10)26(15)2/h6-8H,5H2,1-4H3
InChIKeyHDTRVYWDXJGEDV-UHFFFAOYSA-N
XLogP2.11
TPSA137.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (CID 146403217) is N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1cc(C(=O)N=S(C)(C)=O)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
The InChIKey is HDTRVYWDXJGEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4S2/c1-5-32(29,30)11-6-9(16(27)25-31(3,4)28)8-21-13(11)15-22-10-7-12(17(18,19)20)23-24-14(10)26(15)2/h6-8H,5H2,1-4H3.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146403217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).