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

C27H29FN6O5 — CID 155469886

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESC=C(CCF)C(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1
InChIInChI=1S/C27H29FN6O5/c1-16(7-10-28)25(37)32-11-8-18(9-12-32)33-15-17(14-30-33)13-29-20-4-2-3-19-23(20)27(39)34(26(19)38)21-5-6-22(35)31-24(21)36/h2-4,14-15,18,21,29H,1,5-13H2,(H,31,35,36)
InChIKeyVJZBJTPPCSZULH-UHFFFAOYSA-N
MW536.56 g/mol
LogP1.98
Rot. Bonds8

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469886) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
PubChem CID155469886
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESC=C(CCF)C(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1
InChIInChI=1S/C27H29FN6O5/c1-16(7-10-28)25(37)32-11-8-18(9-12-32)33-15-17(14-30-33)13-29-20-4-2-3-19-23(20)27(39)34(26(19)38)21-5-6-22(35)31-24(21)36/h2-4,14-15,18,21,29H,1,5-13H2,(H,31,35,36)
InChIKeyVJZBJTPPCSZULH-UHFFFAOYSA-N
XLogP1.98
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469886) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)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-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is C=C(CCF)C(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The InChIKey is VJZBJTPPCSZULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-16(7-10-28)25(37)32-11-8-18(9-12-32)33-15-17(14-30-33)13-29-20-4-2-3-19-23(20)27(39)34(26(19)38)21-5-6-22(35)31-24(21)36/h2-4,14-15,18,21,29H,1,5-13H2,(H,31,35,36).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 536.56 g/mol, XLogP of 1.98, 8 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-(4-fluoro-2-methylidenebutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).