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

C40H38FN9O5 — CID 146411143

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H38FN9O5/c41-26-5-1-4-25(22-26)31-7-3-15-48(31)36-13-12-34-42-24-33(50(34)45-36)30-6-2-8-35(43-30)47-18-16-46(17-19-47)20-21-55-27-9-10-28-29(23-27)40(54)49(39(28)53)32-11-14-37(51)44-38(32)52/h1-2,4-6,8-10,12-13,22-24,31-32H,3,7,11,14-21H2,(H,44,51,52)/t31-,32?/m1/s1
InChIKeyPYUWZGWWIJURTF-XGDNGBMYSA-N
MW743.80 g/mol
LogP3.87
Rot. Bonds9

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 146411143) has the molecular formula C40H38FN9O5 and a molecular weight of 743.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
PubChem CID146411143
Molecular FormulaC40H38FN9O5
Molecular Weight743.80 g/mol
Exact Mass743.30
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C40H38FN9O5/c41-26-5-1-4-25(22-26)31-7-3-15-48(31)36-13-12-34-42-24-33(50(34)45-36)30-6-2-8-35(43-30)47-18-16-46(17-19-47)20-21-55-27-9-10-28-29(23-27)40(54)49(39(28)53)32-11-14-37(51)44-38(32)52/h1-2,4-6,8-10,12-13,22-24,31-32H,3,7,11,14-21H2,(H,44,51,52)/t31-,32?/m1/s1
InChIKeyPYUWZGWWIJURTF-XGDNGBMYSA-N
XLogP3.87
TPSA145.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.80
LogP ≤ 53.87
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-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]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-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (CID 146411143) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCN4CCN(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-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The InChIKey is PYUWZGWWIJURTF-XGDNGBMYSA-N. The full InChI is InChI=1S/C40H38FN9O5/c41-26-5-1-4-25(22-26)31-7-3-15-48(31)36-13-12-34-42-24-33(50(34)45-36)30-6-2-8-35(43-30)47-18-16-46(17-19-47)20-21-55-27-9-10-28-29(23-27)40(54)49(39(28)53)32-11-14-37(51)44-38(32)52/h1-2,4-6,8-10,12-13,22-24,31-32H,3,7,11,14-21H2,(H,44,51,52)/t31-,32?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 743.80 g/mol, XLogP of 3.87, 9 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-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 146411143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).