6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C37H43FN12O5 — CID 176629325

About 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629325) has the molecular formula C37H43FN12O5 and a molecular weight of 754.83 g/mol. Its IUPAC name is 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629325
• Molecular Formula: C37H43FN12O5
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.35
• IUPAC Name: 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(-c2cnn(C3CN(C(=O)NCCCCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)C3)c2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C37H43FN12O5/c1-39-27-15-25(45-50-30(17-41-33(27)50)35(53)43-26-14-24(26)38)22-16-42-48(18-22)23-19-47(20-23)36(54)40-13-6-4-3-5-8-21-9-7-10-28-32(21)46(2)37(55)49(28)29-11-12-31(51)44-34(29)52/h7,9-10,15-18,23-24,26,29,39H,3-6,8,11-14,19-20H2,1-2H3,(H,40,54)(H,43,53)(H,44,51,52)/t24-,26+,29?/m0/s1
• InChIKey: NHEBNIPBBPPGOR-OFVILPMDSA-N
• XLogP: 2.48
• TPSA: 194.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629325) is 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2cnn(C3CN(C(=O)NCCCCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)C3)c2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NHEBNIPBBPPGOR-OFVILPMDSA-N. The full InChI is InChI=1S/C37H43FN12O5/c1-39-27-15-25(45-50-30(17-41-33(27)50)35(53)43-26-14-24(26)38)22-16-42-48(18-22)23-19-47(20-23)36(54)40-13-6-4-3-5-8-21-9-7-10-28-32(21)46(2)37(55)49(28)29-11-12-31(51)44-34(29)52/h7,9-10,15-18,23-24,26,29,39H,3-6,8,11-14,19-20H2,1-2H3,(H,40,54)(H,43,53)(H,44,51,52)/t24-,26+,29?/m0/s1.

What are the key properties of 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 754.83 g/mol, XLogP of 2.48, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hexylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).