8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

C29H31N7O5S — CID 162732952

About 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162732952) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162732952
• Molecular Formula: C29H31N7O5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COc1ccc(CN(C)c2cc(Nc3ccccc3S(C)(=O)=O)nn3c(C(=O)N[C@@H]4CCN(C)C4=C=O)cnc23)cc1
• InChI: InChI=1S/C29H31N7O5S/c1-34-14-13-21(25(34)18-37)32-29(38)24-16-30-28-23(35(2)17-19-9-11-20(41-3)12-10-19)15-27(33-36(24)28)31-22-7-5-6-8-26(22)42(4,39)40/h5-12,15-16,21H,13-14,17H2,1-4H3,(H,31,33)(H,32,38)/t21-/m1/s1
• InChIKey: UKIWHZFCIBVJOY-OAQYLSRUSA-N
• XLogP: 2.67
• TPSA: 138.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 162732952) is 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(C)c2cc(Nc3ccccc3S(C)(=O)=O)nn3c(C(=O)N[C@@H]4CCN(C)C4=C=O)cnc23)cc1.

What is the InChIKey of 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is UKIWHZFCIBVJOY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-34-14-13-21(25(34)18-37)32-29(38)24-16-30-28-23(35(2)17-19-9-11-20(41-3)12-10-19)15-27(33-36(24)28)31-22-7-5-6-8-26(22)42(4,39)40/h5-12,15-16,21H,13-14,17H2,1-4H3,(H,31,33)(H,32,38)/t21-/m1/s1.

What are the key properties of 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 589.68 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162732952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).