(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C51H52ClF4N7O5 — CID 175758414

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 175758414) has the molecular formula C51H52ClF4N7O5 and a molecular weight of 954.47 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 175758414
• Molecular Formula: C51H52ClF4N7O5
• Molecular Weight: 954.47 g/mol
• Exact Mass: 953.37
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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)NC23CC(C(=O)N4CCC[C@@]5(C[C@H]5C#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)(C2)C3)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
• InChI: InChI=1S/C51H52ClF4N7O5/c1-46(2,3)19-37-50(25-58-34-17-36(51(54,55)56)57-20-32(34)50)39(30-9-5-10-33(52)40(30)53)41(59-37)43(66)61-49-22-48(23-49,24-49)45(68)62-16-6-15-47(26-62)18-28(47)12-11-27-7-4-8-29-31(27)21-63(44(29)67)35-13-14-38(64)60-42(35)65/h4-5,7-10,17,20,28,35,37,39,41,58-59H,6,13-16,18-19,21-26H2,1-3H3,(H,61,66)(H,60,64,65)/t28-,35?,37+,39+,41-,47-,48?,49?,50+/m1/s1
• InChIKey: SUYSOGLHKFBTDY-LTORBFNOSA-N
• XLogP: 6.60
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.47
LogP ≤ 5	6.60
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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 175758414) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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)NC23CC(C(=O)N4CCC[C@@]5(C[C@H]5C#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)(C2)C3)[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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is SUYSOGLHKFBTDY-LTORBFNOSA-N. The full InChI is InChI=1S/C51H52ClF4N7O5/c1-46(2,3)19-37-50(25-58-34-17-36(51(54,55)56)57-20-32(34)50)39(30-9-5-10-33(52)40(30)53)41(59-37)43(66)61-49-22-48(23-49,24-49)45(68)62-16-6-15-47(26-62)18-28(47)12-11-27-7-4-8-29-31(27)21-63(44(29)67)35-13-14-38(64)60-42(35)65/h4-5,7-10,17,20,28,35,37,39,41,58-59H,6,13-16,18-19,21-26H2,1-3H3,(H,61,66)(H,60,64,65)/t28-,35?,37+,39+,41-,47-,48?,49?,50+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 954.47 g/mol, XLogP of 6.60, 6 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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 175758414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).