4-[2-[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 175918976

About 4-[2-[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

4-[2-[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 175918976) has the molecular formula C41H43FN10O2 and a molecular weight of 726.86 g/mol. Its IUPAC name is 4-[2-[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: 4-[2-[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: 175918976
• Molecular Formula: C41H43FN10O2
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.36
• IUPAC Name: 4-[2-[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=C1CC(n2c(NCCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)cc3ccccc32)CC(=O)N1
• InChI: InChI=1S/C41H43FN10O2/c42-30-9-3-8-28(23-30)33-12-5-18-50(33)38-15-14-36-44-27-35(52(36)47-38)32-10-4-13-37(45-32)49-21-19-48(20-22-49)17-6-16-43-39-24-29-7-1-2-11-34(29)51(39)31-25-40(53)46-41(54)26-31/h1-4,7-11,13-15,23-24,27,31,33,43H,5-6,12,16-22,25-26H2,(H,46,53,54)/t33-/m1/s1
• InChIKey: FZFWHFUONKBMLO-MGBGTMOVSA-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 4-[2-[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 4-[2-[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 175918976) is 4-[2-[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 4-[2-[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 4-[2-[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=C1CC(n2c(NCCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)cc3ccccc32)CC(=O)N1.

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

What are the key properties of 4-[2-[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?

4-[2-[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 4-[2-[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 175918976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).