3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C₆₂H₆₄F₃N₂₇O₂S — CID 158020373

About 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 158020373) has the molecular formula C₆₂H₆₄F₃N₂₇O₂S and a molecular weight of 1308.44 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 158020373
• Molecular Formula: C₆₂H₆₄F₃N₂₇O₂S
• Molecular Weight: 1308.44 g/mol
• Exact Mass: 1307.54
• IUPAC Name: 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CCc1cnc2ccc(-c3cnn(C)c3)nn12.CCc1cnc2ncc(-c3ccc(C(=O)NC)c(F)c3)cn12.CCn1nnc2ccc(-c3cnn(CCCO)c3)nc21.CSc1nnc2ccc(-c3cnn(C)c3)nn12.Cn1cc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1
• InChI: InChI=1S/C16H15FN4O.C13H16N6O.C12H13N5.C11H10F2N6.C10H10N6S/c1-3-12-8-20-16-19-7-11(9-21(12)16)10-4-5-13(14(17)6-10)15(22)18-2;1-2-19-13-12(16-17-19)5-4-11(15-13)10-8-14-18(9-10)6-3-7-20;1-3-10-7-13-12-5-4-11(15-17(10)12)9-6-14-16(2)8-9;1-11(12,13)10-16-15-9-4-3-8(17-19(9)10)7-5-14-18(2)6-7;1-15-6-7(5-11-15)8-3-4-9-12-13-10(17-2)16(9)14-8/h4-9H,3H2,1-2H3,(H,18,22);4-5,8-9,20H,2-3,6-7H2,1H3;4-8H,3H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3
• InChIKey: FFZIFFYSEJFBJY-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 310.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.44
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 158020373) is 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CCc1cnc2ccc(-c3cnn(C)c3)nn12.CCc1cnc2ncc(-c3ccc(C(=O)NC)c(F)c3)cn12.CCn1nnc2ccc(-c3cnn(CCCO)c3)nc21.CSc1nnc2ccc(-c3cnn(C)c3)nn12.Cn1cc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1.

What is the InChIKey of 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is FFZIFFYSEJFBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O.C13H16N6O.C12H13N5.C11H10F2N6.C10H10N6S/c1-3-12-8-20-16-19-7-11(9-21(12)16)10-4-5-13(14(17)6-10)15(22)18-2;1-2-19-13-12(16-17-19)5-4-11(15-13)10-8-14-18(9-10)6-3-7-20;1-3-10-7-13-12-5-4-11(15-17(10)12)9-6-14-16(2)8-9;1-11(12,13)10-16-15-9-4-3-8(17-19(9)10)7-5-14-18(2)6-7;1-15-6-7(5-11-15)8-3-4-9-12-13-10(17-2)16(9)14-8/h4-9H,3H2,1-2H3,(H,18,22);4-5,8-9,20H,2-3,6-7H2,1H3;4-8H,3H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3.

What are the key properties of 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?

3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 1308.44 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;4-(3-ethylimidazo[1,2-a]pyrimidin-6-yl)-2-fluoro-N-methylbenzamide;3-ethyl-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine;3-[4-(3-ethyltriazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]propan-1-ol;6-(1-methylpyrazol-4-yl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 158020373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158020373 — identifiers, structure, computed properties (public domain)

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