4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C41H41ClF6N10O2S — CID 159030725

About 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 159030725) has the molecular formula C41H41ClF6N10O2S and a molecular weight of 887.35 g/mol. Its IUPAC name is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 159030725
• Molecular Formula: C41H41ClF6N10O2S
• Molecular Weight: 887.35 g/mol
• Exact Mass: 886.27
• IUPAC Name: 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: CSc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C21H22F3N5OS.C20H19ClF3N5O/c1-12-9-13(3-6-15(12)20(30)27-14-4-5-14)17-11-26-19-16(25-8-7-21(22,23)24)10-18(31-2)28-29(17)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/h3,6,9-11,14,25H,4-5,7-8H2,1-2H3,(H,27,30);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)
• InChIKey: JUVSTGRHDRJLRP-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 142.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.35
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 159030725) is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

What is the SMILES notation for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The canonical SMILES for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is CSc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Cl)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The InChIKey is JUVSTGRHDRJLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS.C20H19ClF3N5O/c1-12-9-13(3-6-15(12)20(30)27-14-4-5-14)17-11-26-19-16(25-8-7-21(22,23)24)10-18(31-2)28-29(17)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/h3,6,9-11,14,25H,4-5,7-8H2,1-2H3,(H,27,30);2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30).

What are the key properties of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 887.35 g/mol, XLogP of 9.30, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 159030725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).