6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C39H47FN12O5 — CID 176629534

About 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629534) has the molecular formula C39H47FN12O5 and a molecular weight of 782.88 g/mol. Its IUPAC name is 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629534
• Molecular Formula: C39H47FN12O5
• Molecular Weight: 782.88 g/mol
• Exact Mass: 782.38
• IUPAC Name: 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(-c2cnn(C3CN(C(=O)NCCCCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C3)c2)nn2c(C(=O)NC3C[C@@H]3F)cnc12
• InChI: InChI=1S/C39H47FN12O5/c1-41-29-17-27(47-52-33(19-43-35(29)52)37(55)45-28-16-26(28)40)24-18-44-50(20-24)25-21-49(22-25)38(56)42-14-8-6-4-3-5-7-9-23-10-11-30-32(15-23)48(2)39(57)51(30)31-12-13-34(53)46-36(31)54/h10-11,15,17-20,25-26,28,31,41H,3-9,12-14,16,21-22H2,1-2H3,(H,42,56)(H,45,55)(H,46,53,54)/t26-,28?,31?/m0/s1
• InChIKey: NQJJYCJJRQOUAL-XDIJHLLGSA-N
• XLogP: 3.26
• TPSA: 194.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.88
LogP ≤ 5	3.26
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-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629534) is 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2cnn(C3CN(C(=O)NCCCCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C3)c2)nn2c(C(=O)NC3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NQJJYCJJRQOUAL-XDIJHLLGSA-N. The full InChI is InChI=1S/C39H47FN12O5/c1-41-29-17-27(47-52-33(19-43-35(29)52)37(55)45-28-16-26(28)40)24-18-44-50(20-24)25-21-49(22-25)38(56)42-14-8-6-4-3-5-7-9-23-10-11-30-32(15-23)48(2)39(57)51(30)31-12-13-34(53)46-36(31)54/h10-11,15,17-20,25-26,28,31,41H,3-9,12-14,16,21-22H2,1-2H3,(H,42,56)(H,45,55)(H,46,53,54)/t26-,28?,31?/m0/s1.

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

6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 782.88 g/mol, XLogP of 3.26, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]octylcarbamoyl]azetidin-3-yl]pyrazol-4-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).