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

C52H56ClF4N7O5 — CID 175758485

IUPAC(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(C(=O)N3CCC[C@@]4(C[C@H]4C#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
InChIInChI=1S/C52H56ClF4N7O5/c1-49(2,3)23-40-51(26-59-37-21-39(52(55,56)57)58-24-35(37)51)42(33-9-5-10-36(53)43(33)54)44(61-40)46(67)60-31-15-12-29(13-16-31)47(68)63-20-6-19-50(27-63)22-30(50)14-11-28-7-4-8-32-34(28)25-64(48(32)69)38-17-18-41(65)62-45(38)66/h4-5,7-10,21,24,29-31,38,40,42,44,59,61H,6,12-13,15-20,22-23,25-27H2,1-3H3,(H,60,67)(H,62,65,66)/t29?,30-,31?,38?,40+,42+,44-,50-,51+/m1/s1
InChIKeyNPGLXNAZDFHUIN-VPUGIVQZSA-N
MW970.51 g/mol
LogP7.23
Rot. Bonds6

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 175758485) has the molecular formula C52H56ClF4N7O5 and a molecular weight of 970.51 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID175758485
Molecular FormulaC52H56ClF4N7O5
Molecular Weight970.51 g/mol
Exact Mass969.40
IUPAC Name(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(C(=O)N3CCC[C@@]4(C[C@H]4C#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12
InChIInChI=1S/C52H56ClF4N7O5/c1-49(2,3)23-40-51(26-59-37-21-39(52(55,56)57)58-24-35(37)51)42(33-9-5-10-36(53)43(33)54)44(61-40)46(67)60-31-15-12-29(13-16-31)47(68)63-20-6-19-50(27-63)22-30(50)14-11-28-7-4-8-32-34(28)25-64(48(32)69)38-17-18-41(65)62-45(38)66/h4-5,7-10,21,24,29-31,38,40,42,44,59,61H,6,12-13,15-20,22-23,25-27H2,1-3H3,(H,60,67)(H,62,65,66)/t29?,30-,31?,38?,40+,42+,44-,50-,51+/m1/s1
InChIKeyNPGLXNAZDFHUIN-VPUGIVQZSA-N
XLogP7.23
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.51
LogP ≤ 57.23
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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 175758414
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
(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-[(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)-N-[2-(2-cyanopropan-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]-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164592028
(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
(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
(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)-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-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 164591959
(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

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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 175758485) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(C(=O)N3CCC[C@@]4(C[C@H]4C#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)[C@H](c2cccc(Cl)c2F)[C@]12CNc1cc(C(F)(F)F)ncc12.
What is the InChIKey of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is NPGLXNAZDFHUIN-VPUGIVQZSA-N. The full InChI is InChI=1S/C52H56ClF4N7O5/c1-49(2,3)23-40-51(26-59-37-21-39(52(55,56)57)58-24-35(37)51)42(33-9-5-10-36(53)43(33)54)44(61-40)46(67)60-31-15-12-29(13-16-31)47(68)63-20-6-19-50(27-63)22-30(50)14-11-28-7-4-8-32-34(28)25-64(48(32)69)38-17-18-41(65)62-45(38)66/h4-5,7-10,21,24,29-31,38,40,42,44,59,61H,6,12-13,15-20,22-23,25-27H2,1-3H3,(H,60,67)(H,62,65,66)/t29?,30-,31?,38?,40+,42+,44-,50-,51+/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-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 970.51 g/mol, XLogP of 7.23, 6 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,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]cyclohexyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 175758485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).