1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea

C17H16F5N7O3S — CID 142465418

IUPAC1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C17H16F5N7O3S/c1-28(2)15(30)25-11-6-5-9(33(4,31)32)12(24-11)14-23-8-7-10(16(18,19)17(20,21)22)26-27-13(8)29(14)3/h5-7H,1-4H3,(H,24,25,30)
InChIKeyZCFIVSLNSGZXIX-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.58
Rot. Bonds4

About 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea

1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (PubChem CID 142465418) has the molecular formula C17H16F5N7O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
PubChem CID142465418
Molecular FormulaC17H16F5N7O3S
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC Name1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C17H16F5N7O3S/c1-28(2)15(30)25-11-6-5-9(33(4,31)32)12(24-11)14-23-8-7-10(16(18,19)17(20,21)22)26-27-13(8)29(14)3/h5-7H,1-4H3,(H,24,25,30)
InChIKeyZCFIVSLNSGZXIX-UHFFFAOYSA-N
XLogP2.58
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea with MolForge

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Related Compounds

3-(Benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 21254928
4-[7-(2-Fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
CID 66648937
2-[3-Ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118913055
6-[3-Ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290951
N-[2-amino-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-yl]-2,2,2-trifluoroacetamide
CID 121405260
6-(6-Cyclopropyl-3-ethylsulfonylpyridin-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 122423564
4-[difluoro(imidazo[1,2-a]pyridin-8-ylsulfonyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424380
2-[3-Ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430725
6-(6-Cyclopropyl-3-ethylsulfinylpyridin-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 122430777
2-[3-Ethylsulfinyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430784
2-[6-(3-Chloro-1,2,4-triazol-1-yl)-3-ethylsulfonylpyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430852
2-[3-Ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430887

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The IUPAC name of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (CID 142465418) is 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea is CN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1.
What is the InChIKey of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The InChIKey is ZCFIVSLNSGZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N7O3S/c1-28(2)15(30)25-11-6-5-9(33(4,31)32)12(24-11)14-23-8-7-10(16(18,19)17(20,21)22)26-27-13(8)29(14)3/h5-7H,1-4H3,(H,24,25,30).
What are the key properties of 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea has a molecular weight of 493.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea is sourced from PubChem (CID 142465418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).