3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine

C19H13F3N4O2S — CID 118720950

IUPAC3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccnc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H13F3N4O2S/c1-29(27,28)14-4-2-12(3-5-14)16-11-24-18-7-6-15(25-26(16)18)13-8-9-23-17(10-13)19(20,21)22/h2-11H,1H3
InChIKeyYBXBMUVLQAOGFA-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine

3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine (PubChem CID 118720950) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine
PubChem CID118720950
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccnc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H13F3N4O2S/c1-29(27,28)14-4-2-12(3-5-14)16-11-24-18-7-6-15(25-26(16)18)13-8-9-23-17(10-13)19(20,21)22/h2-11H,1H3
InChIKeyYBXBMUVLQAOGFA-UHFFFAOYSA-N
XLogP3.88
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine (CID 118720950) is 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccnc(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine?
The InChIKey is YBXBMUVLQAOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c1-29(27,28)14-4-2-12(3-5-14)16-11-24-18-7-6-15(25-26(16)18)13-8-9-23-17(10-13)19(20,21)22/h2-11H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine?
3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine has a molecular weight of 418.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 118720950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).