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

C53H49ClF7N7O6 — CID 164592061

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592061) has the molecular formula C53H49ClF7N7O6 and a molecular weight of 1048.46 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592061
• Molecular Formula: C53H49ClF7N7O6
• Molecular Weight: 1048.46 g/mol
• Exact Mass: 1047.33
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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)Nc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC(F)(F)F)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
• InChI: InChI=1S/C53H49ClF7N7O6/c1-49(2,3)23-40-51(26-63-36-21-39(52(56,57)58)62-24-33(36)51)42(31-8-5-9-34(54)43(31)55)44(65-40)46(71)64-35-13-11-28(20-38(35)74-53(59,60)61)47(72)67-18-16-50(17-19-67)22-29(50)12-10-27-6-4-7-30-32(27)25-68(48(30)73)37-14-15-41(69)66-45(37)70/h4-9,11,13,20-21,24,29,37,40,42,44,63,65H,14-19,22-23,25-26H2,1-3H3,(H,64,71)(H,66,69,70)/t29-,37?,40-,42-,44+,51-/m0/s1
• InChIKey: VDVVHTDZRXEKMS-SLHPBUNQSA-N
• XLogP: 8.71
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.46
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164592061) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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)Nc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC(F)(F)F)[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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is VDVVHTDZRXEKMS-SLHPBUNQSA-N. The full InChI is InChI=1S/C53H49ClF7N7O6/c1-49(2,3)23-40-51(26-63-36-21-39(52(56,57)58)62-24-33(36)51)42(31-8-5-9-34(54)43(31)55)44(65-40)46(71)64-35-13-11-28(20-38(35)74-53(59,60)61)47(72)67-18-16-50(17-19-67)22-29(50)12-10-27-6-4-7-30-32(27)25-68(48(30)73)37-14-15-41(69)66-45(37)70/h4-9,11,13,20-21,24,29,37,40,42,44,63,65H,14-19,22-23,25-26H2,1-3H3,(H,64,71)(H,66,69,70)/t29-,37?,40-,42-,44+,51-/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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1048.46 g/mol, XLogP of 8.71, 7 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-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).