6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide

C85H92F5N15O14 — CID 155448735

About 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide

6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide (PubChem CID 155448735) has the molecular formula C85H92F5N15O14 and a molecular weight of 1642.75 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 155448735
• Molecular Formula: C85H92F5N15O14
• Molecular Weight: 1642.75 g/mol
• Exact Mass: 1641.69
• IUPAC Name: 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cc(C2CN(c3cc4c(cc3NC(=O)c3cccc(C(F)(F)F)n3)C[C@](C)(CN(C)CCCOC3CC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C3)O4)CCO2)cc(C(C)(F)F)n1
• InChI: InChI=1S/C85H92F5N15O14/c1-83(45-100(3)27-8-31-117-53-37-51(38-53)92-57-12-6-10-55-74(57)82(115)105(80(55)113)64-20-22-72(107)98-78(64)111)41-49-34-60(95-75(108)58-13-7-14-69(93-58)85(88,89)90)65(40-66(49)119-83)102-30-32-118-68(44-102)48-33-62(94-70(36-48)84(2,86)87)76(109)96-61-35-50-43-103(99-59(50)39-67(61)116-4)52-17-15-47(16-18-52)42-101-28-24-46(25-29-101)23-26-91-56-11-5-9-54-73(56)81(114)104(79(54)112)63-19-21-71(106)97-77(63)110/h5-7,9-14,33-36,39-40,43,46-47,51-53,63-64,68,91-92H,8,15-32,37-38,41-42,44-45H2,1-4H3,(H,95,108)(H,96,109)(H,97,106,110)(H,98,107,111)/t47?,51?,52?,53?,63-,64?,68?,83+/m0/s1
• InChIKey: SPKQPPYIWSIBKQ-BBPBQPMYSA-N
• XLogP: 10.47
• TPSA: 339.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.75
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide (CID 155448735) is 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide is COc1cc2nn(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cc(C2CN(c3cc4c(cc3NC(=O)c3cccc(C(F)(F)F)n3)C[C@](C)(CN(C)CCCOC3CC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C3)O4)CCO2)cc(C(C)(F)F)n1.

What is the InChIKey of 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide?

The InChIKey is SPKQPPYIWSIBKQ-BBPBQPMYSA-N. The full InChI is InChI=1S/C85H92F5N15O14/c1-83(45-100(3)27-8-31-117-53-37-51(38-53)92-57-12-6-10-55-74(57)82(115)105(80(55)113)64-20-22-72(107)98-78(64)111)41-49-34-60(95-75(108)58-13-7-14-69(93-58)85(88,89)90)65(40-66(49)119-83)102-30-32-118-68(44-102)48-33-62(94-70(36-48)84(2,86)87)76(109)96-61-35-50-43-103(99-59(50)39-67(61)116-4)52-17-15-47(16-18-52)42-101-28-24-46(25-29-101)23-26-91-56-11-5-9-54-73(56)81(114)104(79(54)112)63-19-21-71(106)97-77(63)110/h5-7,9-14,33-36,39-40,43,46-47,51-53,63-64,68,91-92H,8,15-32,37-38,41-42,44-45H2,1-4H3,(H,95,108)(H,96,109)(H,97,106,110)(H,98,107,111)/t47?,51?,52?,53?,63-,64?,68?,83+/m0/s1.

What are the key properties of 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide?

6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide has a molecular weight of 1642.75 g/mol, XLogP of 10.47, 26 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1-difluoroethyl)-4-[4-[(2R)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-3H-1-benzofuran-6-yl]morpholin-2-yl]-N-[2-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155448735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).