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

C42H41FN10O5 — CID 146410729

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C42H41FN10O5/c43-27-7-1-6-26(24-27)31-11-5-19-51(31)36-16-15-34-45-25-33(53(34)48-36)29-9-3-12-35(46-29)49-20-22-50(23-21-49)38(55)13-4-18-44-30-10-2-8-28-39(30)42(58)52(41(28)57)32-14-17-37(54)47-40(32)56/h1-3,6-10,12,15-16,24-25,31-32,44H,4-5,11,13-14,17-23H2,(H,47,54,56)/t31-,32?/m1/s1
InChIKeyPQXMLGVMAGAZND-XGDNGBMYSA-N
MW784.85 g/mol
LogP4.21
Rot. Bonds10

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

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione (PubChem CID 146410729) has the molecular formula C42H41FN10O5 and a molecular weight of 784.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione
PubChem CID146410729
Molecular FormulaC42H41FN10O5
Molecular Weight784.85 g/mol
Exact Mass784.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C42H41FN10O5/c43-27-7-1-6-26(24-27)31-11-5-19-51(31)36-16-15-34-45-25-33(53(34)48-36)29-9-3-12-35(46-29)49-20-22-50(23-21-49)38(55)13-4-18-44-30-10-2-8-28-39(30)42(58)52(41(28)57)32-14-17-37(54)47-40(32)56/h1-3,6-10,12,15-16,24-25,31-32,44H,4-5,11,13-14,17-23H2,(H,47,54,56)/t31-,32?/m1/s1
InChIKeyPQXMLGVMAGAZND-XGDNGBMYSA-N
XLogP4.21
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 54.21
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-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]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-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione (CID 146410729) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCC(=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-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione?
The InChIKey is PQXMLGVMAGAZND-XGDNGBMYSA-N. The full InChI is InChI=1S/C42H41FN10O5/c43-27-7-1-6-26(24-27)31-11-5-19-51(31)36-16-15-34-45-25-33(53(34)48-36)29-9-3-12-35(46-29)49-20-22-50(23-21-49)38(55)13-4-18-44-30-10-2-8-28-39(30)42(58)52(41(28)57)32-14-17-37(54)47-40(32)56/h1-3,6-10,12,15-16,24-25,31-32,44H,4-5,11,13-14,17-23H2,(H,47,54,56)/t31-,32?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione has a molecular weight of 784.85 g/mol, XLogP of 4.21, 10 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-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).