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

C53H56FN13O6 — CID 176629299

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

6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629299) has the molecular formula C53H56FN13O6 and a molecular weight of 990.11 g/mol. Its IUPAC name is 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629299
• Molecular Formula: C53H56FN13O6
• Molecular Weight: 990.11 g/mol
• Exact Mass: 989.45
• IUPAC Name: 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(Nc2cccc(-c3ccc(C(=O)N4CCC(CN5CCN(c6ccc(-c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)c2OC)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C53H56FN13O6/c1-55-41-27-46(61-67-45(29-57-49(41)67)51(70)59-40-26-37(40)54)58-39-6-4-5-36(48(39)73-3)38-13-9-34(28-56-38)52(71)65-19-17-31(18-20-65)30-63-21-23-64(24-22-63)35-11-7-32(8-12-35)33-10-14-42-44(25-33)62(2)53(72)66(42)43-15-16-47(68)60-50(43)69/h4-14,25,27-29,31,37,40,43,55H,15-24,26,30H2,1-3H3,(H,58,61)(H,59,70)(H,60,68,69)/t37-,40+,43?/m0/s1
• InChIKey: NIBRSVOJHDNOMH-VIVCFYTKSA-N
• XLogP: 5.40
• TPSA: 205.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.11
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629299) is 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccc(-c3ccc(C(=O)N4CCC(CN5CCN(c6ccc(-c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)c2OC)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is NIBRSVOJHDNOMH-VIVCFYTKSA-N. The full InChI is InChI=1S/C53H56FN13O6/c1-55-41-27-46(61-67-45(29-57-49(41)67)51(70)59-40-26-37(40)54)58-39-6-4-5-36(48(39)73-3)38-13-9-34(28-56-38)52(71)65-19-17-31(18-20-65)30-63-21-23-64(24-22-63)35-11-7-32(8-12-35)33-10-14-42-44(25-33)62(2)53(72)66(42)43-15-16-47(68)60-50(43)69/h4-14,25,27-29,31,37,40,43,55H,15-24,26,30H2,1-3H3,(H,58,61)(H,59,70)(H,60,68,69)/t37-,40+,43?/m0/s1.

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

6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 990.11 g/mol, XLogP of 5.40, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methoxyanilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).