8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

C39H46FN11O5 — CID 176629456

About 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide

8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629456) has the molecular formula C39H46FN11O5 and a molecular weight of 767.87 g/mol. Its IUPAC name is 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629456
• Molecular Formula: C39H46FN11O5
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.37
• IUPAC Name: 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCC(=O)N3CCC(n4cc(-c5cnn6c(C(=O)N[C@@H]7C[C@@H]7F)cnc6c5N)cn4)CC3)cc21
• InChI: InChI=1S/C39H46FN11O5/c1-47-31-17-23(9-10-29(31)50(39(47)56)30-11-12-33(52)46-37(30)54)7-5-3-2-4-6-8-34(53)48-15-13-25(14-16-48)49-22-24(19-43-49)26-20-44-51-32(21-42-36(51)35(26)41)38(55)45-28-18-27(28)40/h9-10,17,19-22,25,27-28,30H,2-8,11-16,18,41H2,1H3,(H,45,55)(H,46,52,54)/t27-,28+,30?/m0/s1
• InChIKey: AWPWLJXYMCCJMM-VXLAJHQFSA-N
• XLogP: 3.39
• TPSA: 196.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
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 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629456) is 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCC(=O)N3CCC(n4cc(-c5cnn6c(C(=O)N[C@@H]7C[C@@H]7F)cnc6c5N)cn4)CC3)cc21.

What is the InChIKey of 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is AWPWLJXYMCCJMM-VXLAJHQFSA-N. The full InChI is InChI=1S/C39H46FN11O5/c1-47-31-17-23(9-10-29(31)50(39(47)56)30-11-12-33(52)46-37(30)54)7-5-3-2-4-6-8-34(53)48-15-13-25(14-16-48)49-22-24(19-43-49)26-20-44-51-32(21-42-36(51)35(26)41)38(55)45-28-18-27(28)40/h9-10,17,19-22,25,27-28,30H,2-8,11-16,18,41H2,1H3,(H,45,55)(H,46,52,54)/t27-,28+,30?/m0/s1.

What are the key properties of 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide?

8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 767.87 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-7-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octanoyl]piperidin-4-yl]pyrazol-4-yl]-N-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).