6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid

C47H46F5N11O7S2 — CID 161472265

About 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid

6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 161472265) has the molecular formula C47H46F5N11O7S2 and a molecular weight of 1036.08 g/mol. Its IUPAC name is 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161472265
• Molecular Formula: C47H46F5N11O7S2
• Molecular Weight: 1036.08 g/mol
• Exact Mass: 1035.29
• IUPAC Name: 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C(=O)O)c2n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(N)=O)c2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN5O4S.C20H19FN6OS.C2HF3O2/c1-13-12-31-21(27-13)16(23(32)33)11-18(29-31)15-9-17(26)20-19(10-15)36-22(28-20)14-5-7-30(8-6-14)24(34)35-25(2,3)4;1-10-9-27-19(24-10)13(18(22)28)8-15(26-27)12-6-14(21)17-16(7-12)29-20(25-17)11-2-4-23-5-3-11;3-2(4,5)1(6)7/h9-12,14H,5-8H2,1-4H3,(H,32,33);6-9,11,23H,2-5H2,1H3,(H2,22,28);(H,6,7)
• InChIKey: VOFRXNPZDIBDOQ-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 245.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.08
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 161472265) is 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid is Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C(=O)O)c2n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(N)=O)c2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VOFRXNPZDIBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S.C20H19FN6OS.C2HF3O2/c1-13-12-31-21(27-13)16(23(32)33)11-18(29-31)15-9-17(26)20-19(10-15)36-22(28-20)14-5-7-30(8-6-14)24(34)35-25(2,3)4;1-10-9-27-19(24-10)13(18(22)28)8-15(26-27)12-6-14(21)17-16(7-12)29-20(25-17)11-2-4-23-5-3-11;3-2(4,5)1(6)7/h9-12,14H,5-8H2,1-4H3,(H,32,33);6-9,11,23H,2-5H2,1H3,(H2,22,28);(H,6,7).

What are the key properties of 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1036.08 g/mol, XLogP of 8.92, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161472265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).