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

C52H52ClF4N7O7S — CID 164591750

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591750) has the molecular formula C52H52ClF4N7O7S and a molecular weight of 1030.54 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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164591750
• Molecular Formula: C52H52ClF4N7O7S
• Molecular Weight: 1030.54 g/mol
• Exact Mass: 1029.33
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(S(=O)(=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(C(F)(F)F)ncc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C52H52ClF4N7O7S/c1-49(2,3)24-41-51(27-59-37-22-40(52(55,56)57)58-25-34(37)51)43(32-9-6-10-35(53)44(32)54)45(61-41)47(67)60-36-14-13-30(21-39(36)71-4)72(69,70)63-19-17-50(18-20-63)23-29(50)12-11-28-7-5-8-31-33(28)26-64(48(31)68)38-15-16-42(65)62-46(38)66/h5-10,13-14,21-22,25,29,38,41,43,45,59,61H,15-20,23-24,26-27H2,1-4H3,(H,60,67)(H,62,65,66)/t29-,38-,41-,43-,45+,51-/m0/s1
• InChIKey: LCNCYZQLSQFOIK-MIGHYOLASA-N
• XLogP: 7.37
• TPSA: 179.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.54
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164591750) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(S(=O)(=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(C(F)(F)F)ncc32)[C@H]1c1cccc(Cl)c1F.

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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is LCNCYZQLSQFOIK-MIGHYOLASA-N. The full InChI is InChI=1S/C52H52ClF4N7O7S/c1-49(2,3)24-41-51(27-59-37-22-40(52(55,56)57)58-25-34(37)51)43(32-9-6-10-35(53)44(32)54)45(61-41)47(67)60-36-14-13-30(21-39(36)71-4)72(69,70)63-19-17-50(18-20-63)23-29(50)12-11-28-7-5-8-31-33(28)26-64(48(31)68)38-15-16-42(65)62-46(38)66/h5-10,13-14,21-22,25,29,38,41,43,45,59,61H,15-20,23-24,26-27H2,1-4H3,(H,60,67)(H,62,65,66)/t29-,38-,41-,43-,45+,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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1030.54 g/mol, XLogP of 7.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).