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

C48H52FN13O5 — CID 176629489

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

6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629489) has the molecular formula C48H52FN13O5 and a molecular weight of 910.03 g/mol. Its IUPAC name is 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629489
• Molecular Formula: C48H52FN13O5
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.42
• IUPAC Name: 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(C(=O)N5CCN(CC6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C48H52FN13O5/c1-50-36-24-42(55-62-41(26-52-44(36)62)46(65)53-35-23-33(35)49)60-17-14-32-31(4-3-5-37(32)60)34-8-6-29(25-51-34)47(66)59-20-18-57(19-21-59)27-28-12-15-58(16-13-28)30-7-9-38-40(22-30)56(2)48(67)61(38)39-10-11-43(63)54-45(39)64/h3-9,22,24-26,28,33,35,39,50H,10-21,23,27H2,1-2H3,(H,53,65)(H,54,63,64)/t33-,35+,39?/m0/s1
• InChIKey: ODGQZPDGPVVNIC-KOFSVENUSA-N
• XLogP: 3.67
• TPSA: 187.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	3.67
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-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629489) is 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(C(=O)N5CCN(CC6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is ODGQZPDGPVVNIC-KOFSVENUSA-N. The full InChI is InChI=1S/C48H52FN13O5/c1-50-36-24-42(55-62-41(26-52-44(36)62)46(65)53-35-23-33(35)49)60-17-14-32-31(4-3-5-37(32)60)34-8-6-29(25-51-34)47(66)59-20-18-57(19-21-59)27-28-12-15-58(16-13-28)30-7-9-38-40(22-30)56(2)48(67)61(38)39-10-11-43(63)54-45(39)64/h3-9,22,24-26,28,33,35,39,50H,10-21,23,27H2,1-2H3,(H,53,65)(H,54,63,64)/t33-,35+,39?/m0/s1.

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

6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 910.03 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).