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

C14H11BrF3N5O2S — CID 121284744

IUPAC6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C14H11BrF3N5O2S/c1-3-26(24,25)9-4-7(15)6-19-11(9)13-20-8-5-10(14(16,17)18)21-22-12(8)23(13)2/h4-6H,3H2,1-2H3
InChIKeyCIJWMNWHFYRBJN-UHFFFAOYSA-N
MW450.24 g/mol
LogP3.00
Rot. Bonds3

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

6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 121284744) has the molecular formula C14H11BrF3N5O2S and a molecular weight of 450.24 g/mol. Its IUPAC name is 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID121284744
Molecular FormulaC14H11BrF3N5O2S
Molecular Weight450.24 g/mol
Exact Mass448.98
IUPAC Name6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C14H11BrF3N5O2S/c1-3-26(24,25)9-4-7(15)6-19-11(9)13-20-8-5-10(14(16,17)18)21-22-12(8)23(13)2/h4-6H,3H2,1-2H3
InChIKeyCIJWMNWHFYRBJN-UHFFFAOYSA-N
XLogP3.00
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 121284744) is 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is CIJWMNWHFYRBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N5O2S/c1-3-26(24,25)9-4-7(15)6-19-11(9)13-20-8-5-10(14(16,17)18)21-22-12(8)23(13)2/h4-6H,3H2,1-2H3.
What are the key properties of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 450.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 121284744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).