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

C41H43FN10O2 — CID 170238072

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

3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione (PubChem CID 170238072) has the molecular formula C41H43FN10O2 and a molecular weight of 726.86 g/mol. Its IUPAC name is 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 170238072
• Molecular Formula: C41H43FN10O2
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.36
• IUPAC Name: 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2ccc3c(NCCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C41H43FN10O2/c42-29-7-1-6-28(26-29)33-11-4-20-51(33)39-15-14-37-44-27-36(52(37)47-39)32-9-3-12-38(45-32)49-24-22-48(23-25-49)19-5-18-43-31-8-2-10-34-30(31)17-21-50(34)35-13-16-40(53)46-41(35)54/h1-3,6-10,12,14-15,17,21,26-27,33,35,43H,4-5,11,13,16,18-20,22-25H2,(H,46,53,54)/t33-,35?/m1/s1
• InChIKey: WPRPVEOSRJJQHC-FFGQRACBSA-N
• XLogP: 5.83
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione (CID 170238072) is 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione is O=C1CCC(n2ccc3c(NCCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cccc32)C(=O)N1.

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

The InChIKey is WPRPVEOSRJJQHC-FFGQRACBSA-N. The full InChI is InChI=1S/C41H43FN10O2/c42-29-7-1-6-28(26-29)33-11-4-20-51(33)39-15-14-37-44-27-36(52(37)47-39)32-9-3-12-38(45-32)49-24-22-48(23-25-49)19-5-18-43-31-8-2-10-34-30(31)17-21-50(34)35-13-16-40(53)46-41(35)54/h1-3,6-10,12,14-15,17,21,26-27,33,35,43H,4-5,11,13,16,18-20,22-25H2,(H,46,53,54)/t33-,35?/m1/s1.

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

3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione has a molecular weight of 726.86 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propylamino]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170238072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).