N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide

C17H15F5N6O3S — CID 142465393

IUPACN-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C17H15F5N6O3S/c1-4-23-15(29)8-5-6-10(32(3,30)31)12(24-8)14-25-9-7-11(16(18,19)17(20,21)22)26-27-13(9)28(14)2/h5-7H,4H2,1-3H3,(H,23,29)
InChIKeyNKNMRTFANUMETI-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.23
Rot. Bonds5

About N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide

N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide (PubChem CID 142465393) has the molecular formula C17H15F5N6O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide
PubChem CID142465393
Molecular FormulaC17H15F5N6O3S
Molecular Weight478.40 g/mol
Exact Mass478.08
IUPAC NameN-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C17H15F5N6O3S/c1-4-23-15(29)8-5-6-10(32(3,30)31)12(24-8)14-25-9-7-11(16(18,19)17(20,21)22)26-27-13(9)28(14)2/h5-7H,4H2,1-3H3,(H,23,29)
InChIKeyNKNMRTFANUMETI-UHFFFAOYSA-N
XLogP2.23
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide (CID 142465393) is N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide is CCNC(=O)c1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1.
What is the InChIKey of N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide?
The InChIKey is NKNMRTFANUMETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N6O3S/c1-4-23-15(29)8-5-6-10(32(3,30)31)12(24-8)14-25-9-7-11(16(18,19)17(20,21)22)26-27-13(9)28(14)2/h5-7H,4H2,1-3H3,(H,23,29).
What are the key properties of N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide?
N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide has a molecular weight of 478.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 142465393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).