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

C48H54FN11O5 — CID 176629300

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

6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629300) has the molecular formula C48H54FN11O5 and a molecular weight of 884.03 g/mol. Its IUPAC name is 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629300
• Molecular Formula: C48H54FN11O5
• Molecular Weight: 884.03 g/mol
• Exact Mass: 883.43
• IUPAC Name: 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(Nc2cccc(C3CCN(CC4CCN(c5ccc(-c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)CC4)CC3)c2OC)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C48H54FN11O5/c1-50-37-25-41(55-60-40(26-51-45(37)60)47(63)53-36-24-34(36)49)52-35-8-4-7-33(44(35)65-3)30-18-20-57(21-19-30)27-28-16-22-58(23-17-28)31-12-10-29(11-13-31)32-6-5-9-38-43(32)56(2)48(64)59(38)39-14-15-42(61)54-46(39)62/h4-13,25-26,28,30,34,36,39,50H,14-24,27H2,1-3H3,(H,52,55)(H,53,63)(H,54,61,62)/t34-,36+,39?/m0/s1
• InChIKey: DDGGODFXZNACRY-PBPANZNBSA-N
• XLogP: 5.76
• TPSA: 172.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629300) is 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccc(C3CCN(CC4CCN(c5ccc(-c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)CC4)CC3)c2OC)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is DDGGODFXZNACRY-PBPANZNBSA-N. The full InChI is InChI=1S/C48H54FN11O5/c1-50-37-25-41(55-60-40(26-51-45(37)60)47(63)53-36-24-34(36)49)52-35-8-4-7-33(44(35)65-3)30-18-20-57(21-19-30)27-28-16-22-58(23-17-28)31-12-10-29(11-13-31)32-6-5-9-38-43(32)56(2)48(64)59(38)39-14-15-42(61)54-46(39)62/h4-13,25-26,28,30,34,36,39,50H,14-24,27H2,1-3H3,(H,52,55)(H,53,63)(H,54,61,62)/t34-,36+,39?/m0/s1.

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

6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 884.03 g/mol, XLogP of 5.76, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).