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

C21H18F3N5O2S2 — CID 121290918

IUPAC6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(SC)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H18F3N5O2S2/c1-4-33(30,31)16-9-13(12-6-5-7-14(8-12)32-3)11-25-18(16)20-26-15-10-17(21(22,23)24)27-28-19(15)29(20)2/h5-11H,4H2,1-3H3
InChIKeyNKFNFDSJNXGWKK-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.63
Rot. Bonds5

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

6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 121290918) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID121290918
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(SC)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C21H18F3N5O2S2/c1-4-33(30,31)16-9-13(12-6-5-7-14(8-12)32-3)11-25-18(16)20-26-15-10-17(21(22,23)24)27-28-19(15)29(20)2/h5-11H,4H2,1-3H3
InChIKeyNKFNFDSJNXGWKK-UHFFFAOYSA-N
XLogP4.63
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 121290918) is 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2cccc(SC)c2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is NKFNFDSJNXGWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c1-4-33(30,31)16-9-13(12-6-5-7-14(8-12)32-3)11-25-18(16)20-26-15-10-17(21(22,23)24)27-28-19(15)29(20)2/h5-11H,4H2,1-3H3.
What are the key properties of 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 493.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(3-methylsulfanylphenyl)-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 121290918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).