6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C80H84F3N21O8 — CID 167156548

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 167156548) has the molecular formula C80H84F3N21O8 and a molecular weight of 1524.68 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 167156548
• Molecular Formula: C80H84F3N21O8
• Molecular Weight: 1524.68 g/mol
• Exact Mass: 1523.68
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)N[C@H]1CC[C@H](CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C(C2C[C@@H](n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C#N)cc4n3)CC[C@@H]2CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1
• InChI: InChI=1S/C80H84F3N21O8/c1-45(2)88-60-37-61(62-19-18-53-32-46(38-84)40-87-104(53)62)86-41-56(60)74(107)89-51-16-14-47(42-97-24-28-99(29-25-97)63-9-6-11-65-72(63)95(3)78(111)102(65)67-20-22-70(105)92-76(67)109)54(35-51)55-36-52(101-44-50-34-58(49(39-85)33-59(50)94-101)91-75(108)57-8-5-13-69(90-57)80(81,82)83)17-15-48(55)43-98-26-30-100(31-27-98)64-10-7-12-66-73(64)96(4)79(112)103(66)68-21-23-71(106)93-77(68)110/h5-13,18-19,32-34,37,40-41,44-45,47-48,51-52,54-55,67-68H,14-17,20-31,35-36,42-43H2,1-4H3,(H,86,88)(H,89,107)(H,91,108)(H,92,105,109)(H,93,106,110)/t47-,48-,51+,52+,54?,55?,67?,68?/m1/s1
• InChIKey: QBTVRTBBGPXRLR-GQAPAFNCSA-N
• XLogP: 8.05
• TPSA: 337.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.68
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 167156548) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)N[C@H]1CC[C@H](CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C(C2C[C@@H](n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C#N)cc4n3)CC[C@@H]2CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is QBTVRTBBGPXRLR-GQAPAFNCSA-N. The full InChI is InChI=1S/C80H84F3N21O8/c1-45(2)88-60-37-61(62-19-18-53-32-46(38-84)40-87-104(53)62)86-41-56(60)74(107)89-51-16-14-47(42-97-24-28-99(29-25-97)63-9-6-11-65-72(63)95(3)78(111)102(65)67-20-22-70(105)92-76(67)109)54(35-51)55-36-52(101-44-50-34-58(49(39-85)33-59(50)94-101)91-75(108)57-8-5-13-69(90-57)80(81,82)83)17-15-48(55)43-98-26-30-100(31-27-98)64-10-7-12-66-73(64)96(4)79(112)103(66)68-21-23-71(106)93-77(68)110/h5-13,18-19,32-34,37,40-41,44-45,47-48,51-52,54-55,67-68H,14-17,20-31,35-36,42-43H2,1-4H3,(H,86,88)(H,89,107)(H,91,108)(H,92,105,109)(H,93,106,110)/t47-,48-,51+,52+,54?,55?,67?,68?/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 1524.68 g/mol, XLogP of 8.05, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(1S,4S)-3-[(2S,5S)-5-[6-cyano-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 167156548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).