(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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

C51H51ClF4N6O5 — CID 164591800

IUPAC(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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
SMILESCOc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2cccc(C3CCC(=O)NC3=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
InChIInChI=1S/C51H51ClF4N6O5/c1-48(2,3)25-40-50(27-58-37-23-39(51(54,55)56)57-26-34(37)50)42(33-9-6-10-35(52)43(33)53)44(60-40)46(65)59-36-15-12-30(22-38(36)67-4)47(66)62-19-17-49(18-20-62)24-31(49)13-11-28-7-5-8-29(21-28)32-14-16-41(63)61-45(32)64/h5-10,12,15,21-23,26,31-32,40,42,44,58,60H,14,16-20,24-25,27H2,1-4H3,(H,59,65)(H,61,63,64)/t31-,32?,40-,42-,44+,50-/m0/s1
InChIKeyJRVWZCPWUQWDPQ-UVLDJRCHSA-N
MW939.45 g/mol
LogP8.58
Rot. Bonds7

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 164591800) has the molecular formula C51H51ClF4N6O5 and a molecular weight of 939.45 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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 CID164591800
Molecular FormulaC51H51ClF4N6O5
Molecular Weight939.45 g/mol
Exact Mass938.35
IUPAC Name(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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
SMILESCOc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C#Cc2cccc(C3CCC(=O)NC3=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
InChIInChI=1S/C51H51ClF4N6O5/c1-48(2,3)25-40-50(27-58-37-23-39(51(54,55)56)57-26-34(37)50)42(33-9-6-10-35(52)43(33)53)44(60-40)46(65)59-36-15-12-30(22-38(36)67-4)47(66)62-19-17-49(18-20-62)24-31(49)13-11-28-7-5-8-29(21-28)32-14-16-41(63)61-45(32)64/h5-10,12,15,21-23,26,31-32,40,42,44,58,60H,14,16-20,24-25,27H2,1-4H3,(H,59,65)(H,61,63,64)/t31-,32?,40-,42-,44+,50-/m0/s1
InChIKeyJRVWZCPWUQWDPQ-UVLDJRCHSA-N
XLogP8.58
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.45
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 with MolForge

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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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 164591800) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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#Cc2cccc(C3CCC(=O)NC3=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)-2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 JRVWZCPWUQWDPQ-UVLDJRCHSA-N. The full InChI is InChI=1S/C51H51ClF4N6O5/c1-48(2,3)25-40-50(27-58-37-23-39(51(54,55)56)57-26-34(37)50)42(33-9-6-10-35(52)43(33)53)44(60-40)46(65)59-36-15-12-30(22-38(36)67-4)47(66)62-19-17-49(18-20-62)24-31(49)13-11-28-7-5-8-29(21-28)32-14-16-41(63)61-45(32)64/h5-10,12,15,21-23,26,31-32,40,42,44,58,60H,14,16-20,24-25,27H2,1-4H3,(H,59,65)(H,61,63,64)/t31-,32?,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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 939.45 g/mol, XLogP of 8.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-[3-(2,6-dioxopiperidin-3-yl)phenyl]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 164591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).