3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H36FN9O4 — CID 146410351

IUPAC3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C#CC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H36FN9O4/c42-29-5-1-4-27(23-29)32-7-3-17-49(32)37-14-13-35-43-24-34(51(35)46-37)31-6-2-8-36(44-31)47-18-20-48(21-19-47)39(53)16-10-26-9-11-28-25-50(41(55)30(28)22-26)33-12-15-38(52)45-40(33)54/h1-2,4-6,8-9,11,13-14,22-24,32-33H,3,7,12,15,17-21,25H2,(H,45,52,54)
InChIKeyGUXGUSYUJZREHG-UHFFFAOYSA-N
MW737.80 g/mol
LogP3.73
Rot. Bonds5

About 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410351) has the molecular formula C41H36FN9O4 and a molecular weight of 737.80 g/mol. Its IUPAC name is 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146410351
Molecular FormulaC41H36FN9O4
Molecular Weight737.80 g/mol
Exact Mass737.29
IUPAC Name3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C#CC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H36FN9O4/c42-29-5-1-4-27(23-29)32-7-3-17-49(32)37-14-13-35-43-24-34(51(35)46-37)31-6-2-8-36(44-31)47-18-20-48(21-19-47)39(53)16-10-26-9-11-28-25-50(41(55)30(28)22-26)33-12-15-38(52)45-40(33)54/h1-2,4-6,8-9,11,13-14,22-24,32-33H,3,7,12,15,17-21,25H2,(H,45,52,54)
InChIKeyGUXGUSYUJZREHG-UHFFFAOYSA-N
XLogP3.73
TPSA136.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410351) is 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(C#CC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GUXGUSYUJZREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN9O4/c42-29-5-1-4-27(23-29)32-7-3-17-49(32)37-14-13-35-43-24-34(51(35)46-37)31-6-2-8-36(44-31)47-18-20-48(21-19-47)39(53)16-10-26-9-11-28-25-50(41(55)30(28)22-26)33-12-15-38(52)45-40(33)54/h1-2,4-6,8-9,11,13-14,22-24,32-33H,3,7,12,15,17-21,25H2,(H,45,52,54).
What are the key properties of 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 737.80 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxoprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).