N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C82H87F3N22O8 — CID 167156424

About N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156424) has the molecular formula C82H87F3N22O8 and a molecular weight of 1565.74 g/mol. Its IUPAC name is N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156424
• Molecular Formula: C82H87F3N22O8
• Molecular Weight: 1565.74 g/mol
• Exact Mass: 1564.70
• IUPAC Name: N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(=O)c1cc2nn([C@H]3CC[C@H](CN4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C(C4C[C@@H](n5cc(-c6cnc(-c7ccc8cc(C#N)cnn78)cc6NC(C)C)nn5)CC[C@@H]4CN4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C82H87F3N22O8/c1-46(2)89-62-38-63(65-20-19-54-33-48(39-86)40-88-107(54)65)87-41-58(62)64-45-104(96-94-64)53-18-16-50(43-100-27-31-102(32-28-100)67-11-8-13-69-76(67)98(5)81(115)106(69)71-22-24-74(110)93-79(71)113)57(36-53)56-35-52(103-44-51-34-61(55(47(3)108)37-60(51)95-103)91-77(111)59-9-6-14-72(90-59)82(83,84)85)17-15-49(56)42-99-25-29-101(30-26-99)66-10-7-12-68-75(66)97(4)80(114)105(68)70-21-23-73(109)92-78(70)112/h6-14,19-20,33-34,37-38,40-41,44-46,49-50,52-53,56-57,70-71H,15-18,21-32,35-36,42-43H2,1-5H3,(H,87,89)(H,91,111)(H,92,109,112)(H,93,110,113)/t49-,50-,52+,53+,56?,57?,70?,71?/m1/s1
• InChIKey: GDTYPYNZOFEDJV-ARLBZAIDSA-N
• XLogP: 9.09
• TPSA: 332.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.74
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156424) is N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(=O)c1cc2nn([C@H]3CC[C@H](CN4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C(C4C[C@@H](n5cc(-c6cnc(-c7ccc8cc(C#N)cnn78)cc6NC(C)C)nn5)CC[C@@H]4CN4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is GDTYPYNZOFEDJV-ARLBZAIDSA-N. The full InChI is InChI=1S/C82H87F3N22O8/c1-46(2)89-62-38-63(65-20-19-54-33-48(39-86)40-88-107(54)65)87-41-58(62)64-45-104(96-94-64)53-18-16-50(43-100-27-31-102(32-28-100)67-11-8-13-69-76(67)98(5)81(115)106(69)71-22-24-74(110)93-79(71)113)57(36-53)56-35-52(103-44-51-34-61(55(47(3)108)37-60(51)95-103)91-77(111)59-9-6-14-72(90-59)82(83,84)85)17-15-49(56)42-99-25-29-101(30-26-99)66-10-7-12-68-75(66)97(4)80(114)105(68)70-21-23-73(109)92-78(70)112/h6-14,19-20,33-34,37-38,40-41,44-46,49-50,52-53,56-57,70-71H,15-18,21-32,35-36,42-43H2,1-5H3,(H,87,89)(H,91,111)(H,92,109,112)(H,93,110,113)/t49-,50-,52+,53+,56?,57?,70?,71?/m1/s1.

What are the key properties of N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1565.74 g/mol, XLogP of 9.09, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-2-[(1S,4S)-3-[(2S,5S)-5-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-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]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).