2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione

C28H20F3N5O4 — CID 171554306

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione
SMILESCn1ncc2cc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H20F3N5O4/c1-35-22-12-18(14-4-2-5-16(10-14)28(29,30)31)20(11-15(22)13-32-35)33-19-7-3-6-17-24(19)27(40)36(26(17)39)21-8-9-23(37)34-25(21)38/h2-7,10-13,21,33H,8-9H2,1H3,(H,34,37,38)
InChIKeyCQOHUZGUJWLVGR-UHFFFAOYSA-N
MW547.49 g/mol
LogP4.40
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione (PubChem CID 171554306) has the molecular formula C28H20F3N5O4 and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione
PubChem CID171554306
Molecular FormulaC28H20F3N5O4
Molecular Weight547.49 g/mol
Exact Mass547.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione
SMILESCn1ncc2cc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H20F3N5O4/c1-35-22-12-18(14-4-2-5-16(10-14)28(29,30)31)20(11-15(22)13-32-35)33-19-7-3-6-17-24(19)27(40)36(26(17)39)21-8-9-23(37)34-25(21)38/h2-7,10-13,21,33H,8-9H2,1H3,(H,34,37,38)
InChIKeyCQOHUZGUJWLVGR-UHFFFAOYSA-N
XLogP4.40
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione (CID 171554306) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione is Cn1ncc2cc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione?
The InChIKey is CQOHUZGUJWLVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O4/c1-35-22-12-18(14-4-2-5-16(10-14)28(29,30)31)20(11-15(22)13-32-35)33-19-7-3-6-17-24(19)27(40)36(26(17)39)21-8-9-23(37)34-25(21)38/h2-7,10-13,21,33H,8-9H2,1H3,(H,34,37,38).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione has a molecular weight of 547.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-methyl-6-[3-(trifluoromethyl)phenyl]indazol-5-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 171554306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).