(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C52H55ClFN7O6 — CID 164591783

IUPAC(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(=O)N2CCC[C@@H](CC#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C52H55ClFN7O6/c1-29-22-39-36(25-55-29)52(28-56-39)42(24-51(2,3)4)58-46(44(52)34-15-8-16-37(53)45(34)54)48(64)57-38-18-17-32(23-41(38)67-5)49(65)60-21-9-11-30(26-60)10-6-12-31-13-7-14-33-35(31)27-61(50(33)66)40-19-20-43(62)59-47(40)63/h7-8,13-18,22-23,25,30,40,42,44,46,56,58H,9-11,19-21,24,26-28H2,1-5H3,(H,57,64)(H,59,62,63)/t30-,40-,42+,44+,46-,52+/m1/s1
InChIKeyWBVDSTNHUWGSAP-IADPISGYSA-N
MW928.51 g/mol
LogP7.11
Rot. Bonds8

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591783) has the molecular formula C52H55ClFN7O6 and a molecular weight of 928.51 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID164591783
Molecular FormulaC52H55ClFN7O6
Molecular Weight928.51 g/mol
Exact Mass927.39
IUPAC Name(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(=O)N2CCC[C@@H](CC#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C52H55ClFN7O6/c1-29-22-39-36(25-55-29)52(28-56-39)42(24-51(2,3)4)58-46(44(52)34-15-8-16-37(53)45(34)54)48(64)57-38-18-17-32(23-41(38)67-5)49(65)60-21-9-11-30(26-60)10-6-12-31-13-7-14-33-35(31)27-61(50(33)66)40-19-20-43(62)59-47(40)63/h7-8,13-18,22-23,25,30,40,42,44,46,56,58H,9-11,19-21,24,26-28H2,1-5H3,(H,57,64)(H,59,62,63)/t30-,40-,42+,44+,46-,52+/m1/s1
InChIKeyWBVDSTNHUWGSAP-IADPISGYSA-N
XLogP7.11
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.51
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 164591794
(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 164592165
(3R)-3-[7-[3-[(3S)-1-[(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]piperidin-3-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758427
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164592103
(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 164591962
(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2R)-2-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 164592083
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S,4R)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-4-methyl-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 175758493
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 170601245
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octane-6-carbonyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164592061
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2S)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164591750
N-[2-(2-aminopropan-2-yl)-4-[(2S)-2-[2-[2-[(3S)-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 177065761
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(7R)-7-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-1,4-oxazepane-4-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164592099

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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164591783) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCC[C@@H](CC#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(C)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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is WBVDSTNHUWGSAP-IADPISGYSA-N. The full InChI is InChI=1S/C52H55ClFN7O6/c1-29-22-39-36(25-55-29)52(28-56-39)42(24-51(2,3)4)58-46(44(52)34-15-8-16-37(53)45(34)54)48(64)57-38-18-17-32(23-41(38)67-5)49(65)60-21-9-11-30(26-60)10-6-12-31-13-7-14-33-35(31)27-61(50(33)66)40-19-20-43(62)59-47(40)63/h7-8,13-18,22-23,25,30,40,42,44,46,56,58H,9-11,19-21,24,26-28H2,1-5H3,(H,57,64)(H,59,62,63)/t30-,40-,42+,44+,46-,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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 928.51 g/mol, XLogP of 7.11, 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-[(3S)-3-[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-methylspiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).