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

C42H42FN9O4 — CID 146410407

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC(CN5CCC(n6ccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)c6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H42FN9O4/c43-29-4-1-3-27(19-29)34-5-2-15-50(34)38-10-9-37-44-21-36(52(37)46-38)28-12-18-48(25-28)30-13-16-47(17-14-30)22-26-23-49(24-26)31-6-7-32-33(20-31)42(56)51(41(32)55)35-8-11-39(53)45-40(35)54/h1,3-4,6-7,9-10,12,18-21,25-26,30,34-35H,2,5,8,11,13-17,22-24H2,(H,45,53,54)/t34-,35?/m1/s1
InChIKeyLZEYJQSNEPQRAR-IFDNYZKCSA-N
MW755.86 g/mol
LogP4.85
Rot. Bonds8

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 146410407) has the molecular formula C42H42FN9O4 and a molecular weight of 755.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID146410407
Molecular FormulaC42H42FN9O4
Molecular Weight755.86 g/mol
Exact Mass755.33
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CC(CN5CCC(n6ccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)c6)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H42FN9O4/c43-29-4-1-3-27(19-29)34-5-2-15-50(34)38-10-9-37-44-21-36(52(37)46-38)28-12-18-48(25-28)30-13-16-47(17-14-30)22-26-23-49(24-26)31-6-7-32-33(20-31)42(56)51(41(32)55)35-8-11-39(53)45-40(35)54/h1,3-4,6-7,9-10,12,18-21,25-26,30,34-35H,2,5,8,11,13-17,22-24H2,(H,45,53,54)/t34-,35?/m1/s1
InChIKeyLZEYJQSNEPQRAR-IFDNYZKCSA-N
XLogP4.85
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]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-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione (CID 146410407) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CC(CN5CCC(n6ccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)c6)CC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is LZEYJQSNEPQRAR-IFDNYZKCSA-N. The full InChI is InChI=1S/C42H42FN9O4/c43-29-4-1-3-27(19-29)34-5-2-15-50(34)38-10-9-37-44-21-36(52(37)46-38)28-12-18-48(25-28)30-13-16-47(17-14-30)22-26-23-49(24-26)31-6-7-32-33(20-31)42(56)51(41(32)55)35-8-11-39(53)45-40(35)54/h1,3-4,6-7,9-10,12,18-21,25-26,30,34-35H,2,5,8,11,13-17,22-24H2,(H,45,53,54)/t34-,35?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 755.86 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrrol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146410407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).