3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C40H43FN10O2 — CID 166786733

About 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 166786733) has the molecular formula C40H43FN10O2 and a molecular weight of 714.85 g/mol. Its IUPAC name is 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166786733
• Molecular Formula: C40H43FN10O2
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.36
• IUPAC Name: 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2)C(=O)N1
• InChI: InChI=1S/C40H43FN10O2/c41-30-5-1-4-27(22-30)33-7-3-16-50(33)38-13-12-36-43-24-35(51(36)46-38)32-6-2-8-37(44-32)48-20-18-47(19-21-48)17-15-42-31-10-9-28-25-49(26-29(28)23-31)34-11-14-39(52)45-40(34)53/h1-2,4-6,8-10,12-13,22-24,33-34,42H,3,7,11,14-21,25-26H2,(H,45,52,53)/t33-,34?/m1/s1
• InChIKey: JIGQHHYKXBGZGS-BONSOQDYSA-N
• XLogP: 4.63
• TPSA: 114.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 166786733) is 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2)C(=O)N1.

What is the InChIKey of 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JIGQHHYKXBGZGS-BONSOQDYSA-N. The full InChI is InChI=1S/C40H43FN10O2/c41-30-5-1-4-27(22-30)33-7-3-16-50(33)38-13-12-36-43-24-35(51(36)46-38)32-6-2-8-37(44-32)48-20-18-47(19-21-48)17-15-42-31-10-9-28-25-49(26-29(28)23-31)34-11-14-39(52)45-40(34)53/h1-2,4-6,8-10,12-13,22-24,33-34,42H,3,7,11,14-21,25-26H2,(H,45,52,53)/t33-,34?/m1/s1.

What are the key properties of 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 714.85 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).