6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C48H54FN13O4 — CID 176629641

About 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629641) has the molecular formula C48H54FN13O4 and a molecular weight of 896.05 g/mol. Its IUPAC name is 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629641
• Molecular Formula: C48H54FN13O4
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.44
• IUPAC Name: 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(-c2ccc(-c3ccc(CN4CCC(N5CC(N6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)C5)CC4)cn3)cc2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C48H54FN13O4/c1-50-39-23-37(55-62-43(25-52-45(39)62)47(65)53-38-22-35(38)49)31-6-4-30(5-7-31)36-9-3-29(24-51-36)26-57-15-13-32(14-16-57)60-27-34(28-60)59-19-17-58(18-20-59)33-8-10-40-42(21-33)56(2)48(66)61(40)41-11-12-44(63)54-46(41)64/h3-10,21,23-25,32,34-35,38,41,50H,11-20,22,26-28H2,1-2H3,(H,53,65)(H,54,63,64)/t35-,38+,41?/m0/s1
• InChIKey: QRZRKZAVUXFKSF-LDBHNVCVSA-N
• XLogP: 3.44
• TPSA: 170.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.05
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629641) is 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2ccc(-c3ccc(CN4CCC(N5CC(N6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)C5)CC4)cn3)cc2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is QRZRKZAVUXFKSF-LDBHNVCVSA-N. The full InChI is InChI=1S/C48H54FN13O4/c1-50-39-23-37(55-62-43(25-52-45(39)62)47(65)53-38-22-35(38)49)31-6-4-30(5-7-31)36-9-3-29(24-51-36)26-57-15-13-32(14-16-57)60-27-34(28-60)59-19-17-58(18-20-59)33-8-10-40-42(21-33)56(2)48(66)61(40)41-11-12-44(63)54-46(41)64/h3-10,21,23-25,32,34-35,38,41,50H,11-20,22,26-28H2,1-2H3,(H,53,65)(H,54,63,64)/t35-,38+,41?/m0/s1.

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

6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 896.05 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).