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

C51H51ClF4N6O6 — CID 164591809

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591809) has the molecular formula C51H51ClF4N6O6 and a molecular weight of 955.45 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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164591809
• Molecular Formula: C51H51ClF4N6O6
• Molecular Weight: 955.45 g/mol
• Exact Mass: 954.35
• IUPAC Name: (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2ccc(OC3CCC(=O)NC3=O)cc2)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/C51H51ClF4N6O6/c1-48(2,3)25-40-50(27-58-36-23-39(51(54,55)56)57-26-33(36)50)42(32-6-5-7-34(52)43(32)53)44(60-40)46(65)59-35-15-11-29(22-38(35)67-4)47(66)62-20-18-49(19-21-62)24-30(49)12-8-28-9-13-31(14-10-28)68-37-16-17-41(63)61-45(37)64/h5-7,9-11,13-15,22-23,26,30,37,40,42,44,58,60H,16-21,24-25,27H2,1-4H3,(H,59,65)(H,61,63,64)/t30-,37?,40-,42-,44+,50-/m0/s1
• InChIKey: OHIBSGMHIPXWNZ-PGCPOJLKSA-N
• XLogP: 8.24
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.45
LogP ≤ 5	8.24
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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164591809) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2ccc(OC3CCC(=O)NC3=O)cc2)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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OHIBSGMHIPXWNZ-PGCPOJLKSA-N. The full InChI is InChI=1S/C51H51ClF4N6O6/c1-48(2,3)25-40-50(27-58-36-23-39(51(54,55)56)57-26-33(36)50)42(32-6-5-7-34(52)43(32)53)44(60-40)46(65)59-35-15-11-29(22-38(35)67-4)47(66)62-20-18-49(19-21-62)24-30(49)12-8-28-9-13-31(14-10-28)68-37-16-17-41(63)61-45(37)64/h5-7,9-11,13-15,22-23,26,30,37,40,42,44,58,60H,16-21,24-25,27H2,1-4H3,(H,59,65)(H,61,63,64)/t30-,37?,40-,42-,44+,50-/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-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 955.45 g/mol, XLogP of 8.24, 8 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)-2-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).