3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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

C42H40FN9O4 — CID 156767372

IUPAC3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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
SMILESO=C1CCC(N2C[C@H](c3cccc(C#CCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@H]8c8cccc(F)c8)nn67)n5)CC4)c3)OC2=O)C(=O)N1
InChIInChI=1S/C42H40FN9O4/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/h1-3,6,8-11,13,15-16,24-26,33-34,36H,5,12,14,17-23,27H2,(H,46,53,54)/t33-,34?,36+/m0/s1
InChIKeyVPXWBSAXLQKSHR-XNCVMDSSSA-N
MW753.84 g/mol
LogP4.74
Rot. Bonds7

About 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 156767372) has the molecular formula C42H40FN9O4 and a molecular weight of 753.84 g/mol. Its IUPAC name is 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 Name3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 CID156767372
Molecular FormulaC42H40FN9O4
Molecular Weight753.84 g/mol
Exact Mass753.32
IUPAC Name3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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
SMILESO=C1CCC(N2C[C@H](c3cccc(C#CCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@H]8c8cccc(F)c8)nn67)n5)CC4)c3)OC2=O)C(=O)N1
InChIInChI=1S/C42H40FN9O4/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/h1-3,6,8-11,13,15-16,24-26,33-34,36H,5,12,14,17-23,27H2,(H,46,53,54)/t33-,34?,36+/m0/s1
InChIKeyVPXWBSAXLQKSHR-XNCVMDSSSA-N
XLogP4.74
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 156767372) is 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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(N2C[C@H](c3cccc(C#CCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@H]8c8cccc(F)c8)nn67)n5)CC4)c3)OC2=O)C(=O)N1.
What is the InChIKey of 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 VPXWBSAXLQKSHR-XNCVMDSSSA-N. The full InChI is InChI=1S/C42H40FN9O4/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/h1-3,6,8-11,13,15-16,24-26,33-34,36H,5,12,14,17-23,27H2,(H,46,53,54)/t33-,34?,36+/m0/s1.
What are the key properties of 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 753.84 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[3-[3-[4-[6-[6-[(2S)-2-(3-fluorophenyl)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 156767372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).