(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C50H57ClF4N8O5 — CID 164592168

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592168) has the molecular formula C50H57ClF4N8O5 and a molecular weight of 961.50 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592168
• Molecular Formula: C50H57ClF4N8O5
• Molecular Weight: 961.50 g/mol
• Exact Mass: 960.41
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC23CCC(C(=O)N4CCN(Cc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
• InChI: InChI=1S/C50H57ClF4N8O5/c1-46(2,3)23-37-49(27-57-34-22-36(50(53,54)55)56-24-32(34)49)39(31-5-4-6-33(51)40(31)52)41(58-37)43(66)60-48-14-11-47(12-15-48,13-16-48)45(68)62-19-17-61(18-20-62)25-28-7-8-30-29(21-28)26-63(44(30)67)35-9-10-38(64)59-42(35)65/h4-8,21-22,24,35,37,39,41,57-58H,9-20,23,25-27H2,1-3H3,(H,60,66)(H,59,64,65)/t35?,37-,39-,41+,47?,48?,49-/m0/s1
• InChIKey: GHXAOBUZGTWZJR-XBOLXYRZSA-N
• XLogP: 6.43
• TPSA: 156.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164592168) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC23CCC(C(=O)N4CCN(Cc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12.

What is the InChIKey of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is GHXAOBUZGTWZJR-XBOLXYRZSA-N. The full InChI is InChI=1S/C50H57ClF4N8O5/c1-46(2,3)23-37-49(27-57-34-22-36(50(53,54)55)56-24-32(34)49)39(31-5-4-6-33(51)40(31)52)41(58-37)43(66)60-48-14-11-47(12-15-48,13-16-48)45(68)62-19-17-61(18-20-62)25-28-7-8-30-29(21-28)26-63(44(30)67)35-9-10-38(64)59-42(35)65/h4-8,21-22,24,35,37,39,41,57-58H,9-20,23,25-27H2,1-3H3,(H,60,66)(H,59,64,65)/t35?,37-,39-,41+,47?,48?,49-/m0/s1.

What are the key properties of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 961.50 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).