(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

C52H53Cl2FN6O6 — CID 164591794

About (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591794) has the molecular formula C52H53Cl2FN6O6 and a molecular weight of 947.94 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164591794
• Molecular Formula: C52H53Cl2FN6O6
• Molecular Weight: 947.94 g/mol
• Exact Mass: 946.34
• IUPAC Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CCC[C@H](CC#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C52H53Cl2FN6O6/c1-51(2,3)25-42-52(28-56-39-24-32(53)17-18-36(39)52)44(34-14-7-15-37(54)45(34)55)46(58-42)48(64)57-38-19-16-31(23-41(38)67-4)49(65)60-22-8-10-29(26-60)9-5-11-30-12-6-13-33-35(30)27-61(50(33)66)40-20-21-43(62)59-47(40)63/h6-7,12-19,23-24,29,40,42,44,46,56,58H,8-10,20-22,25-28H2,1-4H3,(H,57,64)(H,59,62,63)/t29-,40+,42-,44-,46+,52-/m0/s1
• InChIKey: BZUIBNLKEGFPOY-RHNYFOQPSA-N
• XLogP: 8.06
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.94
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (CID 164591794) is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCC[C@H](CC#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is BZUIBNLKEGFPOY-RHNYFOQPSA-N. The full InChI is InChI=1S/C52H53Cl2FN6O6/c1-51(2,3)25-42-52(28-56-39-24-32(53)17-18-36(39)52)44(34-14-7-15-37(54)45(34)55)46(58-42)48(64)57-38-19-16-31(23-41(38)67-4)49(65)60-22-8-10-29(26-60)9-5-11-30-12-6-13-33-35(30)27-61(50(33)66)40-20-21-43(62)59-47(40)63/h6-7,12-19,23-24,29,40,42,44,46,56,58H,8-10,20-22,25-28H2,1-4H3,(H,57,64)(H,59,62,63)/t29-,40+,42-,44-,46+,52-/m0/s1.

What are the key properties of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 947.94 g/mol, XLogP of 8.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).