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

C53H52ClF4N7O6 — CID 164591780

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591780) has the molecular formula C53H52ClF4N7O6 and a molecular weight of 994.49 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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164591780
• Molecular Formula: C53H52ClF4N7O6
• Molecular Weight: 994.49 g/mol
• Exact Mass: 993.36
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CCC[C@@]3(C[C@H]3C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C2)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/C53H52ClF4N7O6/c1-50(2,3)23-41-52(26-60-37-21-40(53(56,57)58)59-24-34(37)52)43(32-10-6-11-35(54)44(32)55)45(62-41)47(68)61-36-15-13-29(20-39(36)71-4)48(69)64-19-7-18-51(27-64)22-30(51)14-12-28-8-5-9-31-33(28)25-65(49(31)70)38-16-17-42(66)63-46(38)67/h5-6,8-11,13,15,20-21,24,30,38,41,43,45,60,62H,7,16-19,22-23,25-27H2,1-4H3,(H,61,68)(H,63,66,67)/t30-,38?,41+,43+,45-,51-,52+/m1/s1
• InChIKey: BKVMYMNXDWOMCQ-VNZBENDXSA-N
• XLogP: 7.82
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.49
LogP ≤ 5	7.82
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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164591780) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCC[C@@]3(C[C@H]3C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C2)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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is BKVMYMNXDWOMCQ-VNZBENDXSA-N. The full InChI is InChI=1S/C53H52ClF4N7O6/c1-50(2,3)23-41-52(26-60-37-21-40(53(56,57)58)59-24-34(37)52)43(32-10-6-11-35(54)44(32)55)45(62-41)47(68)61-36-15-13-29(20-39(36)71-4)48(69)64-19-7-18-51(27-64)22-30(51)14-12-28-8-5-9-31-33(28)25-65(49(31)70)38-16-17-42(66)63-46(38)67/h5-6,8-11,13,15,20-21,24,30,38,41,43,45,60,62H,7,16-19,22-23,25-27H2,1-4H3,(H,61,68)(H,63,66,67)/t30-,38?,41+,43+,45-,51-,52+/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-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 994.49 g/mol, XLogP of 7.82, 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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).