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

C56H55ClF4N8O5 — CID 164592028

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592028) has the molecular formula C56H55ClF4N8O5 and a molecular weight of 1031.55 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592028
• Molecular Formula: C56H55ClF4N8O5
• Molecular Weight: 1031.55 g/mol
• Exact Mass: 1030.39
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)cc2C(C)(C)C#N)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
• InChI: InChI=1S/C56H55ClF4N8O5/c1-52(2,3)25-43-55(29-64-40-23-42(56(59,60)61)63-26-37(40)55)45(34-10-7-11-38(57)46(34)58)47(66-43)49(72)65-39-15-13-31(22-36(39)53(4,5)28-62)50(73)68-20-18-54(19-21-68)24-32(54)14-12-30-8-6-9-33-35(30)27-69(51(33)74)41-16-17-44(70)67-48(41)71/h6-11,13,15,22-23,26,32,41,43,45,47,64,66H,16-21,24-25,27,29H2,1-5H3,(H,65,72)(H,67,70,71)/t32-,41?,43-,45-,47+,55-/m0/s1
• InChIKey: IKKYXNMBGWUNJU-PWWQZNFVSA-N
• XLogP: 8.61
• TPSA: 176.63 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	1031.55
LogP ≤ 5	8.61
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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164592028) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)cc2C(C)(C)C#N)[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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is IKKYXNMBGWUNJU-PWWQZNFVSA-N. The full InChI is InChI=1S/C56H55ClF4N8O5/c1-52(2,3)25-43-55(29-64-40-23-42(56(59,60)61)63-26-37(40)55)45(34-10-7-11-38(57)46(34)58)47(66-43)49(72)65-39-15-13-31(22-36(39)53(4,5)28-62)50(73)68-20-18-54(19-21-68)24-32(54)14-12-30-8-6-9-33-35(30)27-69(51(33)74)41-16-17-44(70)67-48(41)71/h6-11,13,15,22-23,26,32,41,43,45,47,64,66H,16-21,24-25,27,29H2,1-5H3,(H,65,72)(H,67,70,71)/t32-,41?,43-,45-,47+,55-/m0/s1.

What are the key properties of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1031.55 g/mol, XLogP of 8.61, 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)-N-[2-(2-cyanopropan-2-yl)-4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]phenyl]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).