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

C18H19F3N6O4S2 — CID 146403231

IUPACN-(ethyl-methyl-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)(=O)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H19F3N6O4S2/c1-5-32(4,29)26-17(28)10-7-12(33(30,31)6-2)14(22-9-10)16-23-11-8-13(18(19,20)21)24-25-15(11)27(16)3/h7-9H,5-6H2,1-4H3
InChIKeyANVODEAZAYEXFH-UHFFFAOYSA-N
MW504.52 g/mol
LogP2.50
Rot. Bonds5

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

N-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 146403231) has the molecular formula C18H19F3N6O4S2 and a molecular weight of 504.52 g/mol. Its IUPAC name is N-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide
PubChem CID146403231
Molecular FormulaC18H19F3N6O4S2
Molecular Weight504.52 g/mol
Exact Mass504.09
IUPAC NameN-(ethyl-methyl-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)(=O)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H19F3N6O4S2/c1-5-32(4,29)26-17(28)10-7-12(33(30,31)6-2)14(22-9-10)16-23-11-8-13(18(19,20)21)24-25-15(11)27(16)3/h7-9H,5-6H2,1-4H3
InChIKeyANVODEAZAYEXFH-UHFFFAOYSA-N
XLogP2.50
TPSA137.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(ethyl-methyl-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-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide (CID 146403231) is N-(ethyl-methyl-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-(ethyl-methyl-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-(ethyl-methyl-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)(=O)CC)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
The InChIKey is ANVODEAZAYEXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O4S2/c1-5-32(4,29)26-17(28)10-7-12(33(30,31)6-2)14(22-9-10)16-23-11-8-13(18(19,20)21)24-25-15(11)27(16)3/h7-9H,5-6H2,1-4H3.
What are the key properties of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-3-carboxamide?
N-(ethyl-methyl-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 504.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethyl-methyl-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 146403231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).