7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

C34H36FN11O5 — CID 176629598

About 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629598) has the molecular formula C34H36FN11O5 and a molecular weight of 697.73 g/mol. Its IUPAC name is 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629598
• Molecular Formula: C34H36FN11O5
• Molecular Weight: 697.73 g/mol
• Exact Mass: 697.29
• IUPAC Name: 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCNC(=O)N3CC(n4cc(-c5cnn6c(C(=O)N[C@@H]7C[C@@H]7F)cnc6c5)cn4)C3)c21
• InChI: InChI=1S/C34H36FN11O5/c1-42-30-19(6-4-7-25(30)45(34(42)51)26-8-9-29(47)41-31(26)48)5-2-3-10-36-33(50)43-17-22(18-43)44-16-21(14-38-44)20-11-28-37-15-27(46(28)39-13-20)32(49)40-24-12-23(24)35/h4,6-7,11,13-16,22-24,26H,2-3,5,8-10,12,17-18H2,1H3,(H,36,50)(H,40,49)(H,41,47,48)/t23-,24+,26?/m0/s1
• InChIKey: WYEKEXKDMJYELJ-GPTJOGTASA-N
• XLogP: 1.65
• TPSA: 182.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.73
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629598) is 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCNC(=O)N3CC(n4cc(-c5cnn6c(C(=O)N[C@@H]7C[C@@H]7F)cnc6c5)cn4)C3)c21.

What is the InChIKey of 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is WYEKEXKDMJYELJ-GPTJOGTASA-N. The full InChI is InChI=1S/C34H36FN11O5/c1-42-30-19(6-4-7-25(30)45(34(42)51)26-8-9-29(47)41-31(26)48)5-2-3-10-36-33(50)43-17-22(18-43)44-16-21(14-38-44)20-11-28-37-15-27(46(28)39-13-20)32(49)40-24-12-23(24)35/h4,6-7,11,13-16,22-24,26H,2-3,5,8-10,12,17-18H2,1H3,(H,36,50)(H,40,49)(H,41,47,48)/t23-,24+,26?/m0/s1.

What are the key properties of 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 697.73 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).