acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane

C63H75BCl3F16N17O9 — CID 160601475

About acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane

acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane (PubChem CID 160601475) has the molecular formula C63H75BCl3F16N17O9 and a molecular weight of 1635.54 g/mol. Its IUPAC name is acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane.

Molecular Properties

• Compound Name: acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane
• PubChem CID: 160601475
• Molecular Formula: C63H75BCl3F16N17O9
• Molecular Weight: 1635.54 g/mol
• Exact Mass: 1633.48
• IUPAC Name: acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane
• SMILES: C.C.C.C.CC(=O)O.CC(C)(Oc1ncc(-c2ccc3nnc(C4CC4(F)F)n3n2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC1(F)CC1c1nnc2ccc(Cl)nn12.NNc1ccc(Cl)nn1.O=C(CNc1ccc(Cl)nn1)C1CC1(F)F.O=C(O)C1CC1(F)F
• InChI: InChI=1S/C17H13F6N5O.C15H20BF4NO3.C9H8ClF2N3O.C8H5ClF2N4.C4H5ClN4.C4H4F2O2.C2H4O2.4CH4/c1-15(2,17(21,22)23)29-14-10(18)5-8(7-24-14)11-3-4-12-25-26-13(28(12)27-11)9-6-16(9,19)20;1-12(2)13(3,4)24-16(23-12)9-7-10(17)11(21-8-9)22-14(5,6)15(18,19)20;10-7-1-2-8(15-14-7)13-4-6(16)5-3-9(5,11)12;9-5-1-2-6-12-13-7(15(6)14-5)4-3-8(4,10)11;5-3-1-2-4(7-6)9-8-3;5-4(6)1-2(4)3(7)8;1-2(3)4;;;;/h3-5,7,9H,6H2,1-2H3;7-8H,1-6H3;1-2,5H,3-4H2,(H,13,15);1-2,4H,3H2;1-2H,6H2,(H,7,9);2H,1H2,(H,7,8);1H3,(H,3,4);4*1H4
• InChIKey: OJKTXVLIDXQKCR-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 342.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.54
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The IUPAC name of acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane (CID 160601475) is acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane.

What is the SMILES notation for acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The canonical SMILES for acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane is C.C.C.C.CC(=O)O.CC(C)(Oc1ncc(-c2ccc3nnc(C4CC4(F)F)n3n2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC1(F)CC1c1nnc2ccc(Cl)nn12.NNc1ccc(Cl)nn1.O=C(CNc1ccc(Cl)nn1)C1CC1(F)F.O=C(O)C1CC1(F)F.

What is the InChIKey of acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The InChIKey is OJKTXVLIDXQKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N5O.C15H20BF4NO3.C9H8ClF2N3O.C8H5ClF2N4.C4H5ClN4.C4H4F2O2.C2H4O2.4CH4/c1-15(2,17(21,22)23)29-14-10(18)5-8(7-24-14)11-3-4-12-25-26-13(28(12)27-11)9-6-16(9,19)20;1-12(2)13(3,4)24-16(23-12)9-7-10(17)11(21-8-9)22-14(5,6)15(18,19)20;10-7-1-2-8(15-14-7)13-4-6(16)5-3-9(5,11)12;9-5-1-2-6-12-13-7(15(6)14-5)4-3-8(4,10)11;5-3-1-2-4(7-6)9-8-3;5-4(6)1-2(4)3(7)8;1-2(3)4;;;;/h3-5,7,9H,6H2,1-2H3;7-8H,1-6H3;1-2,5H,3-4H2,(H,13,15);1-2,4H,3H2;1-2H,6H2,(H,7,9);2H,1H2,(H,7,8);1H3,(H,3,4);4*1H4.

What are the key properties of acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane has a molecular weight of 1635.54 g/mol, XLogP of 14.85, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-chloro-3-(2,2-difluorocyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-[(6-chloropyridazin-3-yl)amino]-1-(2,2-difluorocyclopropyl)ethanone;(6-chloropyridazin-3-yl)hydrazine;2,2-difluorocyclopropane-1-carboxylic acid;3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane is sourced from PubChem (CID 160601475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).