N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate

C₄₄H₄₄BrF₂N₁₁O₂S₂ — CID 157119885

About N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate

N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 157119885) has the molecular formula C₄₄H₄₄BrF₂N₁₁O₂S₂ and a molecular weight of 940.94 g/mol. Its IUPAC name is N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate
• PubChem CID: 157119885
• Molecular Formula: C₄₄H₄₄BrF₂N₁₁O₂S₂
• Molecular Weight: 940.94 g/mol
• Exact Mass: 939.23
• IUPAC Name: N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1.CCc1nc2ccc(Br)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H29FN6O2S.C18H15BrFN5S/c1-4-20-24(31(3)26-29-21(16-36-26)17-6-8-19(27)9-7-17)33-22(28-20)10-11-23(30-33)32-14-12-18(13-15-32)25(34)35-5-2;1-3-13-17(25-16(21-13)9-8-15(19)23-25)24(2)18-22-14(10-26-18)11-4-6-12(20)7-5-11/h6-11,16,18H,4-5,12-15H2,1-3H3;4-10H,3H2,1-2H3
• InChIKey: AHVPCJUXCRHGDO-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 122.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.94
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?

The IUPAC name of N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 157119885) is N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1.CCc1nc2ccc(Br)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?

The InChIKey is AHVPCJUXCRHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S.C18H15BrFN5S/c1-4-20-24(31(3)26-29-21(16-36-26)17-6-8-19(27)9-7-17)33-22(28-20)10-11-23(30-33)32-14-12-18(13-15-32)25(34)35-5-2;1-3-13-17(25-16(21-13)9-8-15(19)23-25)24(2)18-22-14(10-26-18)11-4-6-12(20)7-5-11/h6-11,16,18H,4-5,12-15H2,1-3H3;4-10H,3H2,1-2H3.

What are the key properties of N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?

N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 940.94 g/mol, XLogP of 10.19, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2-ethylimidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;ethyl 1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 157119885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157119885 — identifiers, structure, computed properties (public domain)

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