N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C55H57ClF4N8O5 — CID 177065766

About N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 177065766) has the molecular formula C55H57ClF4N8O5 and a molecular weight of 1021.56 g/mol. Its IUPAC name is N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 177065766
• Molecular Formula: C55H57ClF4N8O5
• Molecular Weight: 1021.56 g/mol
• Exact Mass: 1020.41
• IUPAC Name: N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)Nc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2C(C)(C)N)C(c2cccc(Cl)c2F)C12CNc1cc(C(F)(F)F)ncc12
• InChI: InChI=1S/C55H57ClF4N8O5/c1-51(2,3)25-42-54(28-63-39-23-41(55(58,59)60)62-26-36(39)54)44(33-10-7-11-37(56)45(33)57)46(65-42)48(71)64-38-15-13-30(22-35(38)52(4,5)61)49(72)67-20-18-53(19-21-67)24-31(53)14-12-29-8-6-9-32-34(29)27-68(50(32)73)40-16-17-43(69)66-47(40)70/h6-11,13,15,22-23,26,31,40,42,44,46,63,65H,16-21,24-25,27-28,61H2,1-5H3,(H,64,71)(H,66,69,70)/t31-,40?,42?,44?,46?,54?/m0/s1
• InChIKey: DCIJESVJIJFDPB-JBZMRTKVSA-N
• XLogP: 8.00
• TPSA: 178.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.56
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	5
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 N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 177065766) is N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-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 N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1NC(C(=O)Nc2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2C(C)(C)N)C(c2cccc(Cl)c2F)C12CNc1cc(C(F)(F)F)ncc12.

What is the InChIKey of N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is DCIJESVJIJFDPB-JBZMRTKVSA-N. The full InChI is InChI=1S/C55H57ClF4N8O5/c1-51(2,3)25-42-54(28-63-39-23-41(55(58,59)60)62-26-36(39)54)44(33-10-7-11-37(56)45(33)57)46(65-42)48(71)64-38-15-13-30(22-35(38)52(4,5)61)49(72)67-20-18-53(19-21-67)24-31(53)14-12-29-8-6-9-32-34(29)27-68(50(32)73)40-16-17-43(69)66-47(40)70/h6-11,13,15,22-23,26,31,40,42,44,46,63,65H,16-21,24-25,27-28,61H2,1-5H3,(H,64,71)(H,66,69,70)/t31-,40?,42?,44?,46?,54?/m0/s1.

What are the key properties of N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1021.56 g/mol, XLogP of 8.00, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminopropan-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]-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 177065766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).