2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione

C40H37F7N10O6S — CID 177378755

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CC5(CN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H37F7N10O6S/c41-29-11-26-27(36(61)57(35(26)60)30-4-5-32(58)51-34(30)59)12-31(29)54-19-38(20-54)17-53(18-38)15-22-2-1-3-25(10-22)64(62,63)56-8-6-24(7-9-56)50-37-48-14-28(40(45,46)47)33(52-37)23-13-49-55(16-23)21-39(42,43)44/h1-3,10-14,16,24,30H,4-9,15,17-21H2,(H,48,50,52)(H,51,58,59)
InChIKeyMTVZAZFAPDAYJT-UHFFFAOYSA-N
MW918.85 g/mol
LogP4.05
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione (PubChem CID 177378755) has the molecular formula C40H37F7N10O6S and a molecular weight of 918.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione
PubChem CID177378755
Molecular FormulaC40H37F7N10O6S
Molecular Weight918.85 g/mol
Exact Mass918.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CC5(CN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H37F7N10O6S/c41-29-11-26-27(36(61)57(35(26)60)30-4-5-32(58)51-34(30)59)12-31(29)54-19-38(20-54)17-53(18-38)15-22-2-1-3-25(10-22)64(62,63)56-8-6-24(7-9-56)50-37-48-14-28(40(45,46)47)33(52-37)23-13-49-55(16-23)21-39(42,43)44/h1-3,10-14,16,24,30H,4-9,15,17-21H2,(H,48,50,52)(H,51,58,59)
InChIKeyMTVZAZFAPDAYJT-UHFFFAOYSA-N
XLogP4.05
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.85
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione (CID 177378755) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CC5(CN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)C5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione?
The InChIKey is MTVZAZFAPDAYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F7N10O6S/c41-29-11-26-27(36(61)57(35(26)60)30-4-5-32(58)51-34(30)59)12-31(29)54-19-38(20-54)17-53(18-38)15-22-2-1-3-25(10-22)64(62,63)56-8-6-24(7-9-56)50-37-48-14-28(40(45,46)47)33(52-37)23-13-49-55(16-23)21-39(42,43)44/h1-3,10-14,16,24,30H,4-9,15,17-21H2,(H,48,50,52)(H,51,58,59).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione has a molecular weight of 918.85 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[6-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 177378755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).