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

C43H43FN10O4 — CID 146410412

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O4/c44-29-5-1-4-28(22-29)34-7-3-16-52(34)39-13-12-37-45-24-36(54(37)48-39)33-6-2-8-38(46-33)50-20-18-49(19-21-50)25-27-15-17-51(26-27)30-9-10-31-32(23-30)43(58)53(42(31)57)35-11-14-40(55)47-41(35)56/h1-2,4-6,8-10,12-13,22-24,27,34-35H,3,7,11,14-21,25-26H2,(H,47,55,56)/t27?,34-,35?/m1/s1
InChIKeyGSAFGEITCNSCAJ-YTKQHNFLSA-N
MW782.88 g/mol
LogP4.32
Rot. Bonds8

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione (PubChem CID 146410412) has the molecular formula C43H43FN10O4 and a molecular weight of 782.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione
PubChem CID146410412
Molecular FormulaC43H43FN10O4
Molecular Weight782.88 g/mol
Exact Mass782.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H43FN10O4/c44-29-5-1-4-28(22-29)34-7-3-16-52(34)39-13-12-37-45-24-36(54(37)48-39)33-6-2-8-38(46-33)50-20-18-49(19-21-50)25-27-15-17-51(26-27)30-9-10-31-32(23-30)43(58)53(42(31)57)35-11-14-40(55)47-41(35)56/h1-2,4-6,8-10,12-13,22-24,27,34-35H,3,7,11,14-21,25-26H2,(H,47,55,56)/t27?,34-,35?/m1/s1
InChIKeyGSAFGEITCNSCAJ-YTKQHNFLSA-N
XLogP4.32
TPSA139.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]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-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione (CID 146410412) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?
The InChIKey is GSAFGEITCNSCAJ-YTKQHNFLSA-N. The full InChI is InChI=1S/C43H43FN10O4/c44-29-5-1-4-28(22-29)34-7-3-16-52(34)39-13-12-37-45-24-36(54(37)48-39)33-6-2-8-38(46-33)50-20-18-49(19-21-50)25-27-15-17-51(26-27)30-9-10-31-32(23-30)43(58)53(42(31)57)35-11-14-40(55)47-41(35)56/h1-2,4-6,8-10,12-13,22-24,27,34-35H,3,7,11,14-21,25-26H2,(H,47,55,56)/t27?,34-,35?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione has a molecular weight of 782.88 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146410412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).