3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

C42H42FN9O4 — CID 163825043

About 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione

3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (PubChem CID 163825043) has the molecular formula C42H42FN9O4 and a molecular weight of 755.86 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
• PubChem CID: 163825043
• Molecular Formula: C42H42FN9O4
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.33
• IUPAC Name: 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2CC(c3cccc(C#CCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8C8C=C(F)C=CC8)nn67)n5)CC4)c3)OC2=O)C(=O)N1
• InChI: InChI=1S/C42H42FN9O4/c43-31-10-2-8-29(25-31)33-12-5-19-50(33)39-16-15-37-44-26-35(52(37)47-39)32-11-3-13-38(45-32)49-22-20-48(21-23-49)18-4-7-28-6-1-9-30(24-28)36-27-51(42(55)56-36)34-14-17-40(53)46-41(34)54/h1-3,6,9-11,13,15-16,24-26,29,33-34,36H,5,8,12,14,17-23,27H2,(H,46,53,54)/t29?,33-,34?,36?/m1/s1
• InChIKey: NYTDJWNDBVJJFZ-COSHHEOOSA-N
• XLogP: 4.66
• TPSA: 128.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (CID 163825043) is 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is O=C1CCC(N2CC(c3cccc(C#CCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8C8C=C(F)C=CC8)nn67)n5)CC4)c3)OC2=O)C(=O)N1.

What is the InChIKey of 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?

The InChIKey is NYTDJWNDBVJJFZ-COSHHEOOSA-N. The full InChI is InChI=1S/C42H42FN9O4/c43-31-10-2-8-29(25-31)33-12-5-19-50(33)39-16-15-37-44-26-35(52(37)47-39)32-11-3-13-38(45-32)49-22-20-48(21-23-49)18-4-7-28-6-1-9-30(24-28)36-27-51(42(55)56-36)34-14-17-40(53)46-41(34)54/h1-3,6,9-11,13,15-16,24-26,29,33-34,36H,5,8,12,14,17-23,27H2,(H,46,53,54)/t29?,33-,34?,36?/m1/s1.

What are the key properties of 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione?

3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione has a molecular weight of 755.86 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[4-[6-[6-[(2R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]prop-1-ynyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 163825043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).