2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C25H23F5N6O5 — CID 155469859

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(F)(F)C(F)(F)F)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H23F5N6O5/c26-24(27,25(28,29)30)23(41)34-8-6-14(7-9-34)35-12-13(11-32-35)10-31-16-3-1-2-15-19(16)22(40)36(21(15)39)17-4-5-18(37)33-20(17)38/h1-3,11-12,14,17,31H,4-10H2,(H,33,37,38)
InChIKeyHCMBUGFQWUJEMJ-UHFFFAOYSA-N
MW582.49 g/mol
LogP2.26
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469859) has the molecular formula C25H23F5N6O5 and a molecular weight of 582.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
PubChem CID155469859
Molecular FormulaC25H23F5N6O5
Molecular Weight582.49 g/mol
Exact Mass582.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(F)(F)C(F)(F)F)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H23F5N6O5/c26-24(27,25(28,29)30)23(41)34-8-6-14(7-9-34)35-12-13(11-32-35)10-31-16-3-1-2-15-19(16)22(40)36(21(15)39)17-4-5-18(37)33-20(17)38/h1-3,11-12,14,17,31H,4-10H2,(H,33,37,38)
InChIKeyHCMBUGFQWUJEMJ-UHFFFAOYSA-N
XLogP2.26
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469859) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C(F)(F)C(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The InChIKey is HCMBUGFQWUJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N6O5/c26-24(27,25(28,29)30)23(41)34-8-6-14(7-9-34)35-12-13(11-32-35)10-31-16-3-1-2-15-19(16)22(40)36(21(15)39)17-4-5-18(37)33-20(17)38/h1-3,11-12,14,17,31H,4-10H2,(H,33,37,38).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 582.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).