3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H34FN9O3 — CID 146410359

About 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410359) has the molecular formula C36H34FN9O3 and a molecular weight of 659.73 g/mol. Its IUPAC name is 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146410359
• Molecular Formula: C36H34FN9O3
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.28
• IUPAC Name: 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(NCCNc4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H34FN9O3/c37-24-5-1-4-22(18-24)28-7-3-17-44(28)33-13-12-32-40-20-30(46(32)43-33)27-6-2-8-31(41-27)39-16-15-38-25-9-10-26-23(19-25)21-45(36(26)49)29-11-14-34(47)42-35(29)48/h1-2,4-6,8-10,12-13,18-20,28-29,38H,3,7,11,14-17,21H2,(H,39,41)(H,42,47,48)
• InChIKey: TYRGEGPXXUVGEH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410359) is 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCCNc4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TYRGEGPXXUVGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN9O3/c37-24-5-1-4-22(18-24)28-7-3-17-44(28)33-13-12-32-40-20-30(46(32)43-33)27-6-2-8-31(41-27)39-16-15-38-25-9-10-26-23(19-25)21-45(36(26)49)29-11-14-34(47)42-35(29)48/h1-2,4-6,8-10,12-13,18-20,28-29,38H,3,7,11,14-17,21H2,(H,39,41)(H,42,47,48).

What are the key properties of 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 659.73 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).