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

C42H42FN9O3 — CID 167435644

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

3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167435644) has the molecular formula C42H42FN9O3 and a molecular weight of 739.86 g/mol. Its IUPAC name is 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167435644
• Molecular Formula: C42H42FN9O3
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.34
• IUPAC Name: 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(C4CN(C5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H42FN9O3/c43-30-5-1-4-27(20-30)34-7-3-17-50(34)39-13-12-37-44-22-36(52(37)47-39)33-6-2-8-38(45-33)48-18-15-31(16-19-48)49-23-29(24-49)26-9-10-28-25-51(42(55)32(28)21-26)35-11-14-40(53)46-41(35)54/h1-2,4-6,8-10,12-13,20-22,29,31,34-35H,3,7,11,14-19,23-25H2,(H,46,53,54)/t34-,35?/m1/s1
• InChIKey: BRVHOBMKZWRYRD-IFDNYZKCSA-N
• XLogP: 5.10
• TPSA: 119.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167435644) is 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(C4CN(C5CCN(c6cccc(-c7cnc8ccc(N9CCC[C@@H]9c9cccc(F)c9)nn78)n6)CC5)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is BRVHOBMKZWRYRD-IFDNYZKCSA-N. The full InChI is InChI=1S/C42H42FN9O3/c43-30-5-1-4-27(20-30)34-7-3-17-50(34)39-13-12-37-44-22-36(52(37)47-39)33-6-2-8-38(45-33)48-18-15-31(16-19-48)49-23-29(24-49)26-9-10-28-25-51(42(55)32(28)21-26)35-11-14-40(53)46-41(35)54/h1-2,4-6,8-10,12-13,20-22,29,31,34-35H,3,7,11,14-19,23-25H2,(H,46,53,54)/t34-,35?/m1/s1.

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

3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 739.86 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167435644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).