2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione

C43H43FN10O5 — CID 146410493

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O5/c44-28-8-3-7-27(25-28)32-12-6-20-52(32)37-17-16-35-46-26-34(54(35)49-37)30-10-5-13-36(47-30)50-21-23-51(24-22-50)39(56)14-1-2-19-45-31-11-4-9-29-40(31)43(59)53(42(29)58)33-15-18-38(55)48-41(33)57/h3-5,7-11,13,16-17,25-26,32-33,45H,1-2,6,12,14-15,18-24H2,(H,48,55,57)/t32-,33?/m1/s1
InChIKeyFRMFOBIMNHXGPY-KWRHIPAJSA-N
MW798.88 g/mol
LogP4.60
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione (PubChem CID 146410493) has the molecular formula C43H43FN10O5 and a molecular weight of 798.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
PubChem CID146410493
Molecular FormulaC43H43FN10O5
Molecular Weight798.88 g/mol
Exact Mass798.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O5/c44-28-8-3-7-27(25-28)32-12-6-20-52(32)37-17-16-35-46-26-34(54(35)49-37)30-10-5-13-36(47-30)50-21-23-51(24-22-50)39(56)14-1-2-19-45-31-11-4-9-29-40(31)43(59)53(42(29)58)33-15-18-38(55)48-41(33)57/h3-5,7-11,13,16-17,25-26,32-33,45H,1-2,6,12,14-15,18-24H2,(H,48,55,57)/t32-,33?/m1/s1
InChIKeyFRMFOBIMNHXGPY-KWRHIPAJSA-N
XLogP4.60
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]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)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione (CID 146410493) is 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione?
The InChIKey is FRMFOBIMNHXGPY-KWRHIPAJSA-N. The full InChI is InChI=1S/C43H43FN10O5/c44-28-8-3-7-27(25-28)32-12-6-20-52(32)37-17-16-35-46-26-34(54(35)49-37)30-10-5-13-36(47-30)50-21-23-51(24-22-50)39(56)14-1-2-19-45-31-11-4-9-29-40(31)43(59)53(42(29)58)33-15-18-38(55)48-41(33)57/h3-5,7-11,13,16-17,25-26,32-33,45H,1-2,6,12,14-15,18-24H2,(H,48,55,57)/t32-,33?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione has a molecular weight of 798.88 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).