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

C52H55FN12O4 — CID 176629376

About 6-[3-[5-[[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176629376) has the molecular formula C52H55FN12O4 and a molecular weight of 931.09 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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176629376
• Molecular Formula: C52H55FN12O4
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.45
• IUPAC Name: 6-[3-[5-[[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(Nc2cccc(-c3ccc(CN4CCN(C5CCC(c6ccc(-c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)c2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C52H55FN12O4/c1-54-42-27-47(60-65-46(29-56-49(42)65)51(68)58-41-26-39(41)53)57-37-5-3-4-36(24-37)40-16-6-31(28-55-40)30-62-20-22-63(23-21-62)38-14-11-33(12-15-38)32-7-9-34(10-8-32)35-13-17-43-45(25-35)61(2)52(69)64(43)44-18-19-48(66)59-50(44)67/h3-10,13,16-17,24-25,27-29,33,38-39,41,44,54H,11-12,14-15,18-23,26,30H2,1-2H3,(H,57,60)(H,58,68)(H,59,66,67)/t33?,38?,39-,41+,44?/m0/s1
• InChIKey: UZMYRJJXUWMSQT-HHAWKDEYSA-N
• XLogP: 6.56
• TPSA: 175.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	6.56
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-[5-[[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176629376) is 6-[3-[5-[[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccc(-c3ccc(CN4CCN(C5CCC(c6ccc(-c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)c2)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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is UZMYRJJXUWMSQT-HHAWKDEYSA-N. The full InChI is InChI=1S/C52H55FN12O4/c1-54-42-27-47(60-65-46(29-56-49(42)65)51(68)58-41-26-39(41)53)57-37-5-3-4-36(24-37)40-16-6-31(28-55-40)30-62-20-22-63(23-21-62)38-14-11-33(12-15-38)32-7-9-34(10-8-32)35-13-17-43-45(25-35)61(2)52(69)64(43)44-18-19-48(66)59-50(44)67/h3-10,13,16-17,24-25,27-29,33,38-39,41,44,54H,11-12,14-15,18-23,26,30H2,1-2H3,(H,57,60)(H,58,68)(H,59,66,67)/t33?,38?,39-,41+,44?/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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 931.09 g/mol, XLogP of 6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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]cyclohexyl]piperazin-1-yl]methyl]-2-pyridinyl]anilino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176629376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).