N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide

C85H95F4N17O10 — CID 155448983

About N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide

N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide (PubChem CID 155448983) has the molecular formula C85H95F4N17O10 and a molecular weight of 1590.80 g/mol. Its IUPAC name is N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide
• PubChem CID: 155448983
• Molecular Formula: C85H95F4N17O10
• Molecular Weight: 1590.80 g/mol
• Exact Mass: 1589.74
• IUPAC Name: N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(C(C4C[C@@H]5CN(CCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)C[C@H]4N5CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(C(C)(C)O)cc6n5)CC4)N4CC(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C4)CC3)cc2cc1NC(=O)c1cccc(C(C)(C)F)n1
• InChI: InChI=1S/C85H95F4N17O10/c1-83(2,86)71-15-9-12-58(90-71)78(110)93-63-34-51-43-104(97-61(51)38-70(63)116-7)54-24-19-48(20-25-54)75(101-40-52(41-101)49-21-26-64-68(35-49)98(5)81(113)105(64)66-27-29-73(107)94-79(66)111)56-36-55-44-100(32-31-47-11-8-14-65-76(47)99(6)82(114)106(65)67-28-30-74(108)95-80(67)112)45-69(56)102(55)39-46-17-22-53(23-18-46)103-42-50-33-62(57(84(3,4)115)37-60(50)96-103)92-77(109)59-13-10-16-72(91-59)85(87,88)89/h8-16,21,26,33-35,37-38,42-43,46,48,52-56,66-67,69,75,115H,17-20,22-25,27-32,36,39-41,44-45H2,1-7H3,(H,92,109)(H,93,110)(H,94,107,111)(H,95,108,112)/t46?,48?,53?,54?,55-,56?,66?,67?,69-,75?/m1/s1
• InChIKey: POVRTSBXNFJCSR-XTBJJAQKSA-N
• XLogP: 10.65
• TPSA: 305.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.80
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide (CID 155448983) is N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(C(C4C[C@@H]5CN(CCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)C[C@H]4N5CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(C(C)(C)O)cc6n5)CC4)N4CC(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C4)CC3)cc2cc1NC(=O)c1cccc(C(C)(C)F)n1.

What is the InChIKey of N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?

The InChIKey is POVRTSBXNFJCSR-XTBJJAQKSA-N. The full InChI is InChI=1S/C85H95F4N17O10/c1-83(2,86)71-15-9-12-58(90-71)78(110)93-63-34-51-43-104(97-61(51)38-70(63)116-7)54-24-19-48(20-25-54)75(101-40-52(41-101)49-21-26-64-68(35-49)98(5)81(113)105(64)66-27-29-73(107)94-79(66)111)56-36-55-44-100(32-31-47-11-8-14-65-76(47)99(6)82(114)106(65)67-28-30-74(108)95-80(67)112)45-69(56)102(55)39-46-17-22-53(23-18-46)103-42-50-33-62(57(84(3,4)115)37-60(50)96-103)92-77(109)59-13-10-16-72(91-59)85(87,88)89/h8-16,21,26,33-35,37-38,42-43,46,48,52-56,66-67,69,75,115H,17-20,22-25,27-32,36,39-41,44-45H2,1-7H3,(H,92,109)(H,93,110)(H,94,107,111)(H,95,108,112)/t46?,48?,53?,54?,55-,56?,66?,67?,69-,75?/m1/s1.

What are the key properties of N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?

N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide has a molecular weight of 1590.80 g/mol, XLogP of 10.65, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-1-yl]-[(1R,5S)-3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-8-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-6-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 155448983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).