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

C55H55ClF4N8O6 — CID 170601252

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

(2'R,3S,3'S,5'S)-1'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 170601252) has the molecular formula C55H55ClF4N8O6 and a molecular weight of 1035.54 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-1'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 170601252
• Molecular Formula: C55H55ClF4N8O6
• Molecular Weight: 1035.54 g/mol
• Exact Mass: 1034.39
• IUPAC Name: (2'R,3S,3'S,5'S)-1'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@H](CC(C)(C)C)N1Cc1ccccc1
• InChI: InChI=1S/C55H55ClF4N8O6/c1-53(2,3)26-44-54(30-62-40-25-43(55(58,59)60)61-27-37(40)54)46(36-11-8-12-38(56)47(36)57)48(68(44)28-31-9-6-5-7-10-31)50(71)63-39-16-13-32(24-42(39)74-4)51(72)66-21-19-65(20-22-66)34-14-15-35-33(23-34)29-67(52(35)73)41-17-18-45(69)64-49(41)70/h5-16,23-25,27,41,44,46,48,62H,17-22,26,28-30H2,1-4H3,(H,63,71)(H,64,69,70)/t41?,44-,46-,48+,54-/m0/s1
• InChIKey: HJWKVQZNGAQBPG-IUDSTOQPSA-N
• XLogP: 8.40
• TPSA: 156.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.54
LogP ≤ 5	8.40
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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 170601252) is (2'R,3S,3'S,5'S)-1'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@H](CC(C)(C)C)N1Cc1ccccc1.

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

The InChIKey is HJWKVQZNGAQBPG-IUDSTOQPSA-N. The full InChI is InChI=1S/C55H55ClF4N8O6/c1-53(2,3)26-44-54(30-62-40-25-43(55(58,59)60)61-27-37(40)54)46(36-11-8-12-38(56)47(36)57)48(68(44)28-31-9-6-5-7-10-31)50(71)63-39-16-13-32(24-42(39)74-4)51(72)66-21-19-65(20-22-66)34-14-15-35-33(23-34)29-67(52(35)73)41-17-18-45(69)64-49(41)70/h5-16,23-25,27,41,44,46,48,62H,17-22,26,28-30H2,1-4H3,(H,63,71)(H,64,69,70)/t41?,44-,46-,48+,54-/m0/s1.

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

(2'R,3S,3'S,5'S)-1'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1035.54 g/mol, XLogP of 8.40, 10 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'-benzyl-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 170601252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).