(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

C53H53Cl2FN6O6 — CID 164592083

About (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592083) has the molecular formula C53H53Cl2FN6O6 and a molecular weight of 959.95 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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592083
• Molecular Formula: C53H53Cl2FN6O6
• Molecular Weight: 959.95 g/mol
• Exact Mass: 958.34
• IUPAC Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CCC3(CC2)C[C@H]3C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C53H53Cl2FN6O6/c1-51(2,3)26-42-53(28-57-39-24-32(54)14-15-36(39)53)44(34-9-6-10-37(55)45(34)56)46(59-42)48(65)58-38-16-12-30(23-41(38)68-4)49(66)61-21-19-52(20-22-61)25-31(52)13-11-29-7-5-8-33-35(29)27-62(50(33)67)40-17-18-43(63)60-47(40)64/h5-10,12,14-16,23-24,31,40,42,44,46,57,59H,17-22,25-28H2,1-4H3,(H,58,65)(H,60,63,64)/t31-,40-,42+,44+,46-,53+/m1/s1
• InChIKey: OAFXZDOTHLLNQB-XFAFVANJSA-N
• XLogP: 8.06
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.95
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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (CID 164592083) is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCC3(CC2)C[C@H]3C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OAFXZDOTHLLNQB-XFAFVANJSA-N. The full InChI is InChI=1S/C53H53Cl2FN6O6/c1-51(2,3)26-42-53(28-57-39-24-32(54)14-15-36(39)53)44(34-9-6-10-37(55)45(34)56)46(59-42)48(65)58-38-16-12-30(23-41(38)68-4)49(66)61-21-19-52(20-22-61)25-31(52)13-11-29-7-5-8-33-35(29)27-62(50(33)67)40-17-18-43(63)60-47(40)64/h5-10,12,14-16,23-24,31,40,42,44,46,57,59H,17-22,25-28H2,1-4H3,(H,58,65)(H,60,63,64)/t31-,40-,42+,44+,46-,53+/m1/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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 959.95 g/mol, XLogP of 8.06, 7 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-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).