6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C18H18F3N5O3S — CID 135385322

IUPAC6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESC=C(C)COc1cnc(-c2nc3cc(C(F)(F)F)nnc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H18F3N5O3S/c1-5-30(27,28)13-6-11(29-9-10(2)3)8-22-15(13)17-23-12-7-14(18(19,20)21)24-25-16(12)26(17)4/h6-8H,2,5,9H2,1,3-4H3
InChIKeyCBRSSNUQCJXYIM-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.19
Rot. Bonds6

About 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 135385322) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID135385322
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESC=C(C)COc1cnc(-c2nc3cc(C(F)(F)F)nnc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H18F3N5O3S/c1-5-30(27,28)13-6-11(29-9-10(2)3)8-22-15(13)17-23-12-7-14(18(19,20)21)24-25-16(12)26(17)4/h6-8H,2,5,9H2,1,3-4H3
InChIKeyCBRSSNUQCJXYIM-UHFFFAOYSA-N
XLogP3.19
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-Dimethyl-2-(methylthio)-3-(phenylsulfonyl)(6-pyrid in-3-yloxy)pyrazolo[1,5-a]pyrimidine
CID 58357663
US9096589, 8-Methoxy-5-methyl-2-{2-[1-(2-morpholin-4-yl-ethyl)-4-thiophen-2-yl-1H-imidazol-2-yl]-ethyl}-[1,2,4]triazolo[1,5-a]pyridine
CID 53234600
3-[3-(Difluoromethoxy)-2-pyridinyl]-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine
CID 76336233
7-Ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
CID 155563692
(1-Ethyl-1H-pyrazol-4-yl)-[8-(4-methanesulfonyl-phenoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 67481390
US20250346593, Example 313
CID 170434993
US20250346593, Example 334
CID 176301623
US20250346593, Example 88
CID 177773399
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-5'-isopropoxy-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl
CID 21897866
2-[5-(Difluoromethoxy)-3-ethylsulfanyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117781020
2-[5-(Difluoromethoxy)-3-ethylsulfonyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117814335
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridine
CID 118584490

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 135385322) is 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is C=C(C)COc1cnc(-c2nc3cc(C(F)(F)F)nnc3n2C)c(S(=O)(=O)CC)c1.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is CBRSSNUQCJXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-5-30(27,28)13-6-11(29-9-10(2)3)8-22-15(13)17-23-12-7-14(18(19,20)21)24-25-16(12)26(17)4/h6-8H,2,5,9H2,1,3-4H3.
What are the key properties of 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 441.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 135385322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).