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

C19H21F3N6O4S2 — CID 146403232

IUPACN-[diethyl(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(=O)(CC)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H21F3N6O4S2/c1-5-33(30,6-2)27-18(29)11-8-13(34(31,32)7-3)15(23-10-11)17-24-12-9-14(19(20,21)22)25-26-16(12)28(17)4/h8-10H,5-7H2,1-4H3
InChIKeyQKKNZSAOUIUHGQ-UHFFFAOYSA-N
MW518.54 g/mol
LogP2.89
Rot. Bonds6

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

N-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 146403232) has the molecular formula C19H21F3N6O4S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide
PubChem CID146403232
Molecular FormulaC19H21F3N6O4S2
Molecular Weight518.54 g/mol
Exact Mass518.10
IUPAC NameN-[diethyl(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(=O)(CC)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H21F3N6O4S2/c1-5-33(30,6-2)27-18(29)11-8-13(34(31,32)7-3)15(23-10-11)17-24-12-9-14(19(20,21)22)25-26-16(12)28(17)4/h8-10H,5-7H2,1-4H3
InChIKeyQKKNZSAOUIUHGQ-UHFFFAOYSA-N
XLogP2.89
TPSA137.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[diethyl(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-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (CID 146403232) is N-[diethyl(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-[diethyl(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-[diethyl(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(=O)(CC)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of N-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
The InChIKey is QKKNZSAOUIUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O4S2/c1-5-33(30,6-2)27-18(29)11-8-13(34(31,32)7-3)15(23-10-11)17-24-12-9-14(19(20,21)22)25-26-16(12)28(17)4/h8-10H,5-7H2,1-4H3.
What are the key properties of N-[diethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
N-[diethyl(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 518.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethyl(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 146403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).