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

C53H52ClF4N9O6 — CID 170601283

IUPAC(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@H](CC(C)(C)C)N1c1ccccn1
InChIInChI=1S/C53H52ClF4N9O6/c1-51(2,3)25-41-52(28-61-37-24-40(53(56,57)58)60-26-34(37)52)44(33-8-7-9-35(54)45(33)55)46(67(41)42-10-5-6-17-59-42)48(70)62-36-14-11-29(23-39(36)73-4)49(71)65-20-18-64(19-21-65)31-12-13-32-30(22-31)27-66(50(32)72)38-15-16-43(68)63-47(38)69/h5-14,17,22-24,26,38,41,44,46,61H,15-16,18-21,25,27-28H2,1-4H3,(H,62,70)(H,63,68,69)/t38?,41-,44-,46+,52-/m0/s1
InChIKeyPNAMTHUYSGFTNE-XFKLZKNGSA-N
MW1022.50 g/mol
LogP7.80
Rot. Bonds9

About (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 170601283) has the molecular formula C53H52ClF4N9O6 and a molecular weight of 1022.50 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID170601283
Molecular FormulaC53H52ClF4N9O6
Molecular Weight1022.50 g/mol
Exact Mass1021.37
IUPAC Name(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@H](CC(C)(C)C)N1c1ccccn1
InChIInChI=1S/C53H52ClF4N9O6/c1-51(2,3)25-41-52(28-61-37-24-40(53(56,57)58)60-26-34(37)52)44(33-8-7-9-35(54)45(33)55)46(67(41)42-10-5-6-17-59-42)48(70)62-36-14-11-29(23-39(36)73-4)49(71)65-20-18-64(19-21-65)31-12-13-32-30(22-31)27-66(50(32)72)38-15-16-43(68)63-47(38)69/h5-14,17,22-24,26,38,41,44,46,61H,15-16,18-21,25,27-28H2,1-4H3,(H,62,70)(H,63,68,69)/t38?,41-,44-,46+,52-/m0/s1
InChIKeyPNAMTHUYSGFTNE-XFKLZKNGSA-N
XLogP7.80
TPSA169.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.50
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 170601283) is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@H](CC(C)(C)C)N1c1ccccn1.
What is the InChIKey of (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is PNAMTHUYSGFTNE-XFKLZKNGSA-N. The full InChI is InChI=1S/C53H52ClF4N9O6/c1-51(2,3)25-41-52(28-61-37-24-40(53(56,57)58)60-26-34(37)52)44(33-8-7-9-35(54)45(33)55)46(67(41)42-10-5-6-17-59-42)48(70)62-36-14-11-29(23-39(36)73-4)49(71)65-20-18-64(19-21-65)31-12-13-32-30(22-31)27-66(50(32)72)38-15-16-43(68)63-47(38)69/h5-14,17,22-24,26,38,41,44,46,61H,15-16,18-21,25,27-28H2,1-4H3,(H,62,70)(H,63,68,69)/t38?,41-,44-,46+,52-/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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 1022.50 g/mol, XLogP of 7.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]-2-methoxyphenyl]-1'-pyridin-2-yl-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 170601283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).