4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C47H45BrF7N11O2 — CID 159842603

About 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 159842603) has the molecular formula C47H45BrF7N11O2 and a molecular weight of 1008.84 g/mol. Its IUPAC name is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 159842603
• Molecular Formula: C47H45BrF7N11O2
• Molecular Weight: 1008.84 g/mol
• Exact Mass: 1007.28
• IUPAC Name: 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1ccc(F)cc1Nc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
• InChI: InChI=1S/C27H26F4N6O.C20H19BrF3N5O/c1-15-3-5-18(28)12-21(15)35-24-13-22(32-10-9-27(29,30)31)25-33-14-23(37(25)36-24)17-4-8-20(16(2)11-17)26(38)34-19-6-7-19;1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)16-10-26-18-15(9-17(21)28-29(16)18)25-7-6-20(22,23)24/h3-5,8,11-14,19,32H,6-7,9-10H2,1-2H3,(H,34,38)(H,35,36);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)
• InChIKey: NOWHPPIMFNQUQA-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 154.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.84
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 159842603) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1ccc(F)cc1Nc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.

What is the InChIKey of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is NOWHPPIMFNQUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O.C20H19BrF3N5O/c1-15-3-5-18(28)12-21(15)35-24-13-22(32-10-9-27(29,30)31)25-33-14-23(37(25)36-24)17-4-8-20(16(2)11-17)26(38)34-19-6-7-19;1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)16-10-26-18-15(9-17(21)28-29(16)18)25-7-6-20(22,23)24/h3-5,8,11-14,19,32H,6-7,9-10H2,1-2H3,(H,34,38)(H,35,36);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30).

What are the key properties of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1008.84 g/mol, XLogP of 10.88, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 159842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).