(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)-1-methylindazol-6-yl]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

C53H53ClF4N8O5 — CID 164591767

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)-1-methylindazol-6-yl]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#Cc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)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/C53H53ClF4N8O5/c1-50(2,3)25-41-52(27-60-37-23-40(53(56,57)58)59-26-34(37)52)43(32-7-6-8-35(54)44(32)55)46(62-41)48(69)61-36-15-11-29(22-39(36)71-5)49(70)66-19-17-51(18-20-66)24-30(51)12-9-28-10-13-31-38(21-28)65(4)64-45(31)33-14-16-42(67)63-47(33)68/h6-8,10-11,13,15,21-23,26,30,33,41,43,46,60,62H,14,16-20,24-25,27H2,1-5H3,(H,61,69)(H,63,67,68)/t30-,33?,41-,43-,46+,52-/m0/s1
InChIKeyQSAQEWDQMAEGDK-CPYXSOBNSA-N
MW993.50 g/mol
LogP8.46
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)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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 164591767) has the molecular formula C53H53ClF4N8O5 and a molecular weight of 993.50 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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 CID164591767
Molecular FormulaC53H53ClF4N8O5
Molecular Weight993.50 g/mol
Exact Mass992.38
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)-1-methylindazol-6-yl]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#Cc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)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/C53H53ClF4N8O5/c1-50(2,3)25-41-52(27-60-37-23-40(53(56,57)58)59-26-34(37)52)43(32-7-6-8-35(54)44(32)55)46(62-41)48(69)61-36-15-11-29(22-39(36)71-5)49(70)66-19-17-51(18-20-66)24-30(51)12-9-28-10-13-31-38(21-28)65(4)64-45(31)33-14-16-42(67)63-47(33)68/h6-8,10-11,13,15,21-23,26,30,33,41,43,46,60,62H,14,16-20,24-25,27H2,1-5H3,(H,61,69)(H,63,67,68)/t30-,33?,41-,43-,46+,52-/m0/s1
InChIKeyQSAQEWDQMAEGDK-CPYXSOBNSA-N
XLogP8.46
TPSA159.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.50
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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 164591767) 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)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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#Cc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)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)-1-methylindazol-6-yl]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 QSAQEWDQMAEGDK-CPYXSOBNSA-N. The full InChI is InChI=1S/C53H53ClF4N8O5/c1-50(2,3)25-41-52(27-60-37-23-40(53(56,57)58)59-26-34(37)52)43(32-7-6-8-35(54)44(32)55)46(62-41)48(69)61-36-15-11-29(22-39(36)71-5)49(70)66-19-17-51(18-20-66)24-30(51)12-9-28-10-13-31-38(21-28)65(4)64-45(31)33-14-16-42(67)63-47(33)68/h6-8,10-11,13,15,21-23,26,30,33,41,43,46,60,62H,14,16-20,24-25,27H2,1-5H3,(H,61,69)(H,63,67,68)/t30-,33?,41-,43-,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-[(2S)-2-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]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)-1-methylindazol-6-yl]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 993.50 g/mol, XLogP of 8.46, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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)-1-methylindazol-6-yl]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 164591767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).