1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen

C17H20F5N7O3S — CID 142465381

IUPAC1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.[H][H].[H][H]
InChIInChI=1S/C17H16F5N7O3S.2H2/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3;;/h5-7H,4H2,1-3H3,(H2,23,25,26,30);2*1H
InChIKeyBNDXLULPBRLFJK-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.12
Rot. Bonds5

About 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen

1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen (PubChem CID 142465381) has the molecular formula C17H20F5N7O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen
PubChem CID142465381
Molecular FormulaC17H20F5N7O3S
Molecular Weight497.45 g/mol
Exact Mass497.13
IUPAC Name1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.[H][H].[H][H]
InChIInChI=1S/C17H16F5N7O3S.2H2/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3;;/h5-7H,4H2,1-3H3,(H2,23,25,26,30);2*1H
InChIKeyBNDXLULPBRLFJK-UHFFFAOYSA-N
XLogP3.12
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen 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
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
3-[5-Ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-3-yl]-1,1-dimethylurea
CID 121316158
2-[3-Ethylsulfonyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 121329364
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-ethylsulfanylpyridin-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 122423410
6-(6-Cyclopropyl-3-ethylsulfonylpyridin-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 122423564
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen?
The IUPAC name of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen (CID 142465381) is 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen is CCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.[H][H].[H][H].
What is the InChIKey of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen?
The InChIKey is BNDXLULPBRLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N7O3S.2H2/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3;;/h5-7H,4H2,1-3H3,(H2,23,25,26,30);2*1H.
What are the key properties of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen?
1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen has a molecular weight of 497.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea;molecular hydrogen is sourced from PubChem (CID 142465381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).