4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide

C45H40ClF7N10O4S — CID 157230721

About 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide

4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide (PubChem CID 157230721) has the molecular formula C45H40ClF7N10O4S and a molecular weight of 985.39 g/mol. Its IUPAC name is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide
• PubChem CID: 157230721
• Molecular Formula: C45H40ClF7N10O4S
• Molecular Weight: 985.39 g/mol
• Exact Mass: 984.25
• IUPAC Name: 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide
• SMILES: COc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12.O=C(NC1CC1)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(F)c4)nn23)c(O)c1
• InChI: InChI=1S/C25H21F4N5O2S.C20H19ClF3N5O2/c26-15-2-1-3-17(11-15)37-22-12-19(30-9-8-25(27,28)29)23-31-13-20(34(23)33-22)18-7-4-14(10-21(18)35)24(36)32-16-5-6-16;1-31-16-8-11(19(30)27-12-3-4-12)2-5-13(16)15-10-26-18-14(9-17(21)28-29(15)18)25-7-6-20(22,23)24/h1-4,7,10-13,16,30,35H,5-6,8-9H2,(H,32,36);2,5,8-10,12,25H,3-4,6-7H2,1H3,(H,27,30)
• InChIKey: AUBJTACBGAEBCT-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 172.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.39
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide?

The IUPAC name of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide (CID 157230721) is 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide.

What is the SMILES notation for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide?

The canonical SMILES for 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide is COc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12.O=C(NC1CC1)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(F)c4)nn23)c(O)c1.

What is the InChIKey of 4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide?

The InChIKey is AUBJTACBGAEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2S.C20H19ClF3N5O2/c26-15-2-1-3-17(11-15)37-22-12-19(30-9-8-25(27,28)29)23-31-13-20(34(23)33-22)18-7-4-14(10-21(18)35)24(36)32-16-5-6-16;1-31-16-8-11(19(30)27-12-3-4-12)2-5-13(16)15-10-26-18-14(9-17(21)28-29(15)18)25-7-6-20(22,23)24/h1-4,7,10-13,16,30,35H,5-6,8-9H2,(H,32,36);2,5,8-10,12,25H,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-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide?

4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide has a molecular weight of 985.39 g/mol, XLogP of 9.96, 15 rotatable bonds, 5 hydrogen bond donors, and 13 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-3-methoxybenzamide;N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-hydroxybenzamide is sourced from PubChem (CID 157230721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).