6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine

C15H14BrF2N5O2S — CID 170041348

IUPAC6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(C)(F)F)nnc2n1C
InChIInChI=1S/C15H14BrF2N5O2S/c1-4-26(24,25)10-5-8(16)7-19-12(10)14-20-9-6-11(15(2,17)18)21-22-13(9)23(14)3/h5-7H,4H2,1-3H3
InChIKeyGEKJCFQITYTVAC-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.09
Rot. Bonds4

About 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine

6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine (PubChem CID 170041348) has the molecular formula C15H14BrF2N5O2S and a molecular weight of 446.28 g/mol. Its IUPAC name is 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
PubChem CID170041348
Molecular FormulaC15H14BrF2N5O2S
Molecular Weight446.28 g/mol
Exact Mass445.00
IUPAC Name6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(C)(F)F)nnc2n1C
InChIInChI=1S/C15H14BrF2N5O2S/c1-4-26(24,25)10-5-8(16)7-19-12(10)14-20-9-6-11(15(2,17)18)21-22-13(9)23(14)3/h5-7H,4H2,1-3H3
InChIKeyGEKJCFQITYTVAC-UHFFFAOYSA-N
XLogP3.09
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine with MolForge

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Related Compounds

6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
CID 167506602
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176948918
2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
CID 138631191
5-ethylsulfonyl-3-methyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylic acid
CID 146440946
methyl (3Z)-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-N-(2-methylsulfanylethoxy)pyridine-3-carboximidate
CID 167179655

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine?
The IUPAC name of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine (CID 170041348) is 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine?
The canonical SMILES for 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(C)(F)F)nnc2n1C.
What is the InChIKey of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine?
The InChIKey is GEKJCFQITYTVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N5O2S/c1-4-26(24,25)10-5-8(16)7-19-12(10)14-20-9-6-11(15(2,17)18)21-22-13(9)23(14)3/h5-7H,4H2,1-3H3.
What are the key properties of 6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine?
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine has a molecular weight of 446.28 g/mol, XLogP of 3.09, 4 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)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine is sourced from PubChem (CID 170041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).