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

C41H39FN10O5 — CID 146410885

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C41H39FN10O5/c42-26-6-1-5-25(23-26)30-10-4-18-50(30)35-14-13-33-44-24-32(52(33)47-35)28-8-3-11-34(45-28)48-19-21-49(22-20-48)37(54)16-17-43-29-9-2-7-27-38(29)41(57)51(40(27)56)31-12-15-36(53)46-39(31)55/h1-3,5-9,11,13-14,23-24,30-31,43H,4,10,12,15-22H2,(H,46,53,55)/t30-,31?/m1/s1
InChIKeyYICPFQIGJSEBNS-PBBFAOSKSA-N
MW770.83 g/mol
LogP3.82
Rot. Bonds9

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

2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione (PubChem CID 146410885) has the molecular formula C41H39FN10O5 and a molecular weight of 770.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione
PubChem CID146410885
Molecular FormulaC41H39FN10O5
Molecular Weight770.83 g/mol
Exact Mass770.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C41H39FN10O5/c42-26-6-1-5-25(23-26)30-10-4-18-50(30)35-14-13-33-44-24-32(52(33)47-35)28-8-3-11-34(45-28)48-19-21-49(22-20-48)37(54)16-17-43-29-9-2-7-27-38(29)41(57)51(40(27)56)31-12-15-36(53)46-39(31)55/h1-3,5-9,11,13-14,23-24,30-31,43H,4,10,12,15-22H2,(H,46,53,55)/t30-,31?/m1/s1
InChIKeyYICPFQIGJSEBNS-PBBFAOSKSA-N
XLogP3.82
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]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-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione (CID 146410885) is 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCC(=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-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione?
The InChIKey is YICPFQIGJSEBNS-PBBFAOSKSA-N. The full InChI is InChI=1S/C41H39FN10O5/c42-26-6-1-5-25(23-26)30-10-4-18-50(30)35-14-13-33-44-24-32(52(33)47-35)28-8-3-11-34(45-28)48-19-21-49(22-20-48)37(54)16-17-43-29-9-2-7-27-38(29)41(57)51(40(27)56)31-12-15-36(53)46-39(31)55/h1-3,5-9,11,13-14,23-24,30-31,43H,4,10,12,15-22H2,(H,46,53,55)/t30-,31?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione has a molecular weight of 770.83 g/mol, XLogP of 3.82, 9 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-[[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).