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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione

C42H39FN10O5 — CID 146410596

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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC(C(=O)N5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39FN10O5/c43-27-5-1-4-25(20-27)32-7-3-15-51(32)37-13-12-35-44-22-34(53(35)47-37)31-6-2-8-36(45-31)48-16-18-49(19-17-48)40(56)26-23-50(24-26)28-9-10-29-30(21-28)42(58)52(41(29)57)33-11-14-38(54)46-39(33)55/h1-2,4-6,8-10,12-13,20-22,26,32-33H,3,7,11,14-19,23-24H2,(H,46,54,55)/t32-,33?/m1/s1
InChIKeyKBDADBOMDMRDQP-KWRHIPAJSA-N
MW782.84 g/mol
LogP3.46
Rot. Bonds7

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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 146410596) has the molecular formula C42H39FN10O5 and a molecular weight of 782.84 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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID146410596
Molecular FormulaC42H39FN10O5
Molecular Weight782.84 g/mol
Exact Mass782.31
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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC(C(=O)N5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39FN10O5/c43-27-5-1-4-25(20-27)32-7-3-15-51(32)37-13-12-35-44-22-34(53(35)47-37)31-6-2-8-36(45-31)48-16-18-49(19-17-48)40(56)26-23-50(24-26)28-9-10-29-30(21-28)42(58)52(41(29)57)33-11-14-38(54)46-39(33)55/h1-2,4-6,8-10,12-13,20-22,26,32-33H,3,7,11,14-19,23-24H2,(H,46,54,55)/t32-,33?/m1/s1
InChIKeyKBDADBOMDMRDQP-KWRHIPAJSA-N
XLogP3.46
TPSA156.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 53.46
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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione (CID 146410596) 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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CC(C(=O)N5CCN(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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is KBDADBOMDMRDQP-KWRHIPAJSA-N. The full InChI is InChI=1S/C42H39FN10O5/c43-27-5-1-4-25(20-27)32-7-3-15-51(32)37-13-12-35-44-22-34(53(35)47-37)31-6-2-8-36(45-31)48-16-18-49(19-17-48)40(56)26-23-50(24-26)28-9-10-29-30(21-28)42(58)52(41(29)57)33-11-14-38(54)46-39(33)55/h1-2,4-6,8-10,12-13,20-22,26,32-33H,3,7,11,14-19,23-24H2,(H,46,54,55)/t32-,33?/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]piperazine-1-carbonyl]azetidin-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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 782.84 g/mol, XLogP of 3.46, 7 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]piperazine-1-carbonyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146410596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).