3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H39FN8O3 — CID 146410904

About 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146410904) has the molecular formula C41H39FN8O3 and a molecular weight of 710.81 g/mol. Its IUPAC name is 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146410904
• Molecular Formula: C41H39FN8O3
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.31
• IUPAC Name: 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C#CC4CCN(c5cccc(-c6cnc7ccc(N8CCCC8C8=CC=CC(F)C8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H39FN8O3/c42-30-5-1-4-28(23-30)33-7-3-19-48(33)38-15-14-36-43-24-35(50(36)46-38)32-6-2-8-37(44-32)47-20-17-26(18-21-47)9-10-27-11-12-31-29(22-27)25-49(41(31)53)34-13-16-39(51)45-40(34)52/h1-2,4-6,8,11-12,14-15,22,24,26,30,33-34H,3,7,13,16-21,23,25H2,(H,45,51,52)
• InChIKey: JOTMSPPXMRQUNP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 116.04 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	710.81
LogP ≤ 5	5.01
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-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146410904) is 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C#CC4CCN(c5cccc(-c6cnc7ccc(N8CCCC8C8=CC=CC(F)C8)nn67)n5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JOTMSPPXMRQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN8O3/c42-30-5-1-4-28(23-30)33-7-3-19-48(33)38-15-14-36-43-24-35(50(36)46-38)32-6-2-8-37(44-32)47-20-17-26(18-21-47)9-10-27-11-12-31-29(22-27)25-49(41(31)53)34-13-16-39(51)45-40(34)52/h1-2,4-6,8,11-12,14-15,22,24,26,30,33-34H,3,7,13,16-21,23,25H2,(H,45,51,52).

What are the key properties of 3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[1-[6-[6-[2-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 710.81 g/mol, XLogP of 5.01, 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-(5-fluorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).