2-(2,6-dioxopiperidin-3-yl)-5-[[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 146411074

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[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)c3ccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O5/c44-28-7-3-6-27(24-28)33-9-5-19-52(33)38-16-15-36-46-26-35(54(36)49-38)32-8-4-10-37(47-32)50-20-22-51(23-21-50)40(56)11-1-2-18-45-29-12-13-30-31(25-29)43(59)53(42(30)58)34-14-17-39(55)48-41(34)57/h3-4,6-8,10,12-13,15-16,24-26,33-34,45H,1-2,5,9,11,14,17-23H2,(H,48,55,57)/t33-,34?/m1/s1
InChIKeyATSQWPUJIXUSHQ-BONSOQDYSA-N
MW798.88 g/mol
LogP4.60
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-[[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)-5-[[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 146411074) has the molecular formula C43H43FN10O5 and a molecular weight of 798.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[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)-5-[[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 CID146411074
Molecular FormulaC43H43FN10O5
Molecular Weight798.88 g/mol
Exact Mass798.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[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)c3ccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O5/c44-28-7-3-6-27(24-28)33-9-5-19-52(33)38-16-15-36-46-26-35(54(36)49-38)32-8-4-10-37(47-32)50-20-22-51(23-21-50)40(56)11-1-2-18-45-29-12-13-30-31(25-29)43(59)53(42(30)58)34-14-17-39(55)48-41(34)57/h3-4,6-8,10,12-13,15-16,24-26,33-34,45H,1-2,5,9,11,14,17-23H2,(H,48,55,57)/t33-,34?/m1/s1
InChIKeyATSQWPUJIXUSHQ-BONSOQDYSA-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)-5-[[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)-5-[[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)-5-[[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 146411074) is 2-(2,6-dioxopiperidin-3-yl)-5-[[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)-5-[[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)-5-[[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)c3ccc(NCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[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 ATSQWPUJIXUSHQ-BONSOQDYSA-N. The full InChI is InChI=1S/C43H43FN10O5/c44-28-7-3-6-27(24-28)33-9-5-19-52(33)38-16-15-36-46-26-35(54(36)49-38)32-8-4-10-37(47-32)50-20-22-51(23-21-50)40(56)11-1-2-18-45-29-12-13-30-31(25-29)43(59)53(42(30)58)34-14-17-39(55)48-41(34)57/h3-4,6-8,10,12-13,15-16,24-26,33-34,45H,1-2,5,9,11,14,17-23H2,(H,48,55,57)/t33-,34?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[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)-5-[[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)-5-[[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 146411074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).