3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione

C42H39FN8O2 — CID 163458118

About 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163458118) has the molecular formula C42H39FN8O2 and a molecular weight of 706.83 g/mol. Its IUPAC name is 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163458118
• Molecular Formula: C42H39FN8O2
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.32
• IUPAC Name: 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C1c2ccc(C#CC3CCN(c4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)CC3)cc2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C42H39FN8O2/c1-27-33-13-12-29(23-31(33)26-50(27)36-14-17-41(52)46-42(36)53)11-10-28-18-21-48(22-19-28)39-9-3-7-34(45-39)37-25-44-38-15-16-40(47-51(37)38)49-20-4-8-35(49)30-5-2-6-32(43)24-30/h2-3,5-7,9,12-13,15-16,23-25,28,35-36H,1,4,8,14,17-22,26H2,(H,46,52,53)
• InChIKey: BMFLBLBQWMICCR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163458118) is 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione is C=C1c2ccc(C#CC3CCN(c4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)CC3)cc2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BMFLBLBQWMICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN8O2/c1-27-33-13-12-29(23-31(33)26-50(27)36-14-17-41(52)46-42(36)53)11-10-28-18-21-48(22-19-28)39-9-3-7-34(45-39)37-25-44-38-15-16-40(47-51(37)38)49-20-4-8-35(49)30-5-2-6-32(43)24-30/h2-3,5-7,9,12-13,15-16,23-25,28,35-36H,1,4,8,14,17-22,26H2,(H,46,52,53).

What are the key properties of 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 706.83 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).