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

C46H41BrF8N10O2S — CID 158086772

About 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 158086772) has the molecular formula C46H41BrF8N10O2S and a molecular weight of 1029.86 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-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 158086772
• Molecular Formula: C46H41BrF8N10O2S
• Molecular Weight: 1029.86 g/mol
• Exact Mass: 1028.22
• 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-(2,5-difluorophenyl)sulfanyl-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.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C26H22F5N5OS.C20H19BrF3N5O/c1-14-10-15(2-6-18(14)25(37)34-17-4-5-17)21-13-33-24-20(32-9-8-26(29,30)31)12-23(35-36(21)24)38-22-11-16(27)3-7-19(22)28;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/h2-3,6-7,10-13,17,32H,4-5,8-9H2,1H3,(H,34,37);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)
• InChIKey: FNPKOIVXXOAFDG-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 142.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.86
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 158086772) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-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.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cc(F)ccc4F)nn23)ccc1C(=O)NC1CC1.

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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is FNPKOIVXXOAFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5OS.C20H19BrF3N5O/c1-14-10-15(2-6-18(14)25(37)34-17-4-5-17)21-13-33-24-20(32-9-8-26(29,30)31)12-23(35-36(21)24)38-22-11-16(27)3-7-19(22)28;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/h2-3,6-7,10-13,17,32H,4-5,8-9H2,1H3,(H,34,37);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-(2,5-difluorophenyl)sulfanyl-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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1029.86 g/mol, XLogP of 11.11, 14 rotatable bonds, 4 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-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 158086772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).