(2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C50H51ClF4N8O6 — CID 170359284

About (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 170359284) has the molecular formula C50H51ClF4N8O6 and a molecular weight of 971.45 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 170359284
• Molecular Formula: C50H51ClF4N8O6
• Molecular Weight: 971.45 g/mol
• Exact Mass: 970.36
• IUPAC Name: (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2C[C@H]3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C[C@@H]3C2)ccc1N1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C(F)(F)F)ncc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(N)=O
• InChI: InChI=1S/C50H51ClF4N8O6/c1-48(2,3)17-39-49(24-58-34-16-38(50(53,54)55)57-18-32(34)49)41(31-6-5-7-33(51)42(31)52)43(44(56)65)63(39)35-11-8-25(15-37(35)69-4)46(67)61-21-27-19-60(20-28(27)22-61)29-9-10-30-26(14-29)23-62(47(30)68)36-12-13-40(64)59-45(36)66/h5-11,14-16,18,27-28,36,39,41,43,58H,12-13,17,19-24H2,1-4H3,(H2,56,65)(H,59,64,66)/t27-,28-,36?,39+,41+,43-,49+/m1/s1
• InChIKey: RCNUERTVUHZYBW-WEUCKJQMSA-N
• XLogP: 6.50
• TPSA: 170.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.45
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 170359284) is (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2C[C@H]3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C[C@@H]3C2)ccc1N1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C(F)(F)F)ncc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(N)=O.

What is the InChIKey of (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is RCNUERTVUHZYBW-WEUCKJQMSA-N. The full InChI is InChI=1S/C50H51ClF4N8O6/c1-48(2,3)17-39-49(24-58-34-16-38(50(53,54)55)57-18-32(34)49)41(31-6-5-7-33(51)42(31)52)43(44(56)65)63(39)35-11-8-25(15-37(35)69-4)46(67)61-21-27-19-60(20-28(27)22-61)29-9-10-30-26(14-29)23-62(47(30)68)36-12-13-40(64)59-45(36)66/h5-11,14-16,18,27-28,36,39,41,43,58H,12-13,17,19-24H2,1-4H3,(H2,56,65)(H,59,64,66)/t27-,28-,36?,39+,41+,43-,49+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 971.45 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'S)-1'-[4-[(3aR,6aR)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenyl]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 170359284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).