N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide

C28H32N6O5S — CID 135217197

About N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide

N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide (PubChem CID 135217197) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 135217197
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(NC(C)=O)cc5)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C28H32N6O5S/c1-17-14-24(28-29-18(2)27(34(28)31-17)20-6-11-25(38-4)26(15-20)39-5)33-13-12-22(16-33)32-40(36,37)23-9-7-21(8-10-23)30-19(3)35/h6-11,14-15,22,32H,12-13,16H2,1-5H3,(H,30,35)/t22-/m1/s1
• InChIKey: ALKNEKNJQANMSO-JOCHJYFZSA-N
• XLogP: 3.55
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide (CID 135217197) is N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(NC(C)=O)cc5)C4)cc(C)nn23)cc1OC.

What is the InChIKey of N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is ALKNEKNJQANMSO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-17-14-24(28-29-18(2)27(34(28)31-17)20-6-11-25(38-4)26(15-20)39-5)33-13-12-22(16-33)32-40(36,37)23-9-7-21(8-10-23)30-19(3)35/h6-11,14-15,22,32H,12-13,16H2,1-5H3,(H,30,35)/t22-/m1/s1.

What are the key properties of N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide?

N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 564.67 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 135217197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).