(3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C55H54ClF4N7O6 — CID 175758413

About (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175758413) has the molecular formula C55H54ClF4N7O6 and a molecular weight of 1020.52 g/mol. Its IUPAC name is (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175758413
• Molecular Formula: C55H54ClF4N7O6
• Molecular Weight: 1020.52 g/mol
• Exact Mass: 1019.38
• IUPAC Name: (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2O1
• InChI: InChI=1S/C55H54ClF4N7O6/c1-29-26-66(51(72)47-45(34-9-6-10-37(56)46(34)57)54(43(63-47)24-52(2,3)4)28-62-38-22-42(55(58,59)60)61-25-36(38)54)39-14-12-31(21-41(39)73-29)49(70)65-19-17-53(18-20-65)23-32(53)13-11-30-7-5-8-33-35(30)27-67(50(33)71)40-15-16-44(68)64-48(40)69/h5-10,12,14,21-22,25,29,32,40,43,45,47,62-63H,15-20,23-24,26-28H2,1-4H3,(H,64,68,69)/t29-,32+,40-,43-,45-,47+,54-/m0/s1
• InChIKey: IVBVRANWVJNUIU-PXXANZGCSA-N
• XLogP: 7.99
• TPSA: 153.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.52
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
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 (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175758413) is (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2O1.

What is the InChIKey of (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IVBVRANWVJNUIU-PXXANZGCSA-N. The full InChI is InChI=1S/C55H54ClF4N7O6/c1-29-26-66(51(72)47-45(34-9-6-10-37(56)46(34)57)54(43(63-47)24-52(2,3)4)28-62-38-22-42(55(58,59)60)61-25-36(38)54)39-14-12-31(21-41(39)73-29)49(70)65-19-17-53(18-20-65)23-32(53)13-11-30-7-5-8-33-35(30)27-67(50(33)71)40-15-16-44(68)64-48(40)69/h5-10,12,14,21-22,25,29,32,40,43,45,47,62-63H,15-20,23-24,26-28H2,1-4H3,(H,64,68,69)/t29-,32+,40-,43-,45-,47+,54-/m0/s1.

What are the key properties of (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1020.52 g/mol, XLogP of 7.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-[2-[(2R)-6-[(2S)-4-[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]-6-azaspiro[2.5]octan-2-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175758413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).