5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid

C17H14F5N5O4S — CID 146440946

IUPAC5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C)c(C(=O)O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H14F5N5O4S/c1-4-32(30,31)9-5-7(2)11(15(28)29)24-12(9)14-23-8-6-10(16(18,19)17(20,21)22)25-26-13(8)27(14)3/h5-6H,4H2,1-3H3,(H,28,29)
InChIKeyOLJXVPHDAOGFLI-UHFFFAOYSA-N
MW479.39 g/mol
LogP2.88
Rot. Bonds5

About 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid

5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid (PubChem CID 146440946) has the molecular formula C17H14F5N5O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid
PubChem CID146440946
Molecular FormulaC17H14F5N5O4S
Molecular Weight479.39 g/mol
Exact Mass479.07
IUPAC Name5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C)c(C(=O)O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H14F5N5O4S/c1-4-32(30,31)9-5-7(2)11(15(28)29)24-12(9)14-23-8-6-10(16(18,19)17(20,21)22)25-26-13(8)27(14)3/h5-6H,4H2,1-3H3,(H,28,29)
InChIKeyOLJXVPHDAOGFLI-UHFFFAOYSA-N
XLogP2.88
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
CID 167506602
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate
CID 167179655
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
CID 138631191
6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
CID 175822614
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid (CID 146440946) is 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid is CCS(=O)(=O)c1cc(C)c(C(=O)O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid?
The InChIKey is OLJXVPHDAOGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O4S/c1-4-32(30,31)9-5-7(2)11(15(28)29)24-12(9)14-23-8-6-10(16(18,19)17(20,21)22)25-26-13(8)27(14)3/h5-6H,4H2,1-3H3,(H,28,29).
What are the key properties of 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid?
5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 479.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146440946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).