2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide

C43H44FN9O4 — CID 146410617

IUPAC2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1CC(c2cccc(C#CCN3CCN(c4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)CC3)c2)OC1=O
InChIInChI=1S/C43H44FN9O4/c1-45-42(55)36(15-7-25-54)52-29-38(57-43(52)56)32-11-2-8-30(26-32)9-5-19-49-21-23-50(24-22-49)40-16-4-13-34(47-40)37-28-46-39-17-18-41(48-53(37)39)51-20-6-14-35(51)31-10-3-12-33(44)27-31/h2-4,8,10-13,16-18,25-28,35-36,38H,6-7,14-15,19-24,29H2,1H3,(H,45,55)
InChIKeyINNYOYNHLPRDDN-UHFFFAOYSA-N
MW769.88 g/mol
LogP5.03
Rot. Bonds11

About 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide

2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide (PubChem CID 146410617) has the molecular formula C43H44FN9O4 and a molecular weight of 769.88 g/mol. Its IUPAC name is 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide
PubChem CID146410617
Molecular FormulaC43H44FN9O4
Molecular Weight769.88 g/mol
Exact Mass769.35
IUPAC Name2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1CC(c2cccc(C#CCN3CCN(c4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)CC3)c2)OC1=O
InChIInChI=1S/C43H44FN9O4/c1-45-42(55)36(15-7-25-54)52-29-38(57-43(52)56)32-11-2-8-30(26-32)9-5-19-49-21-23-50(24-22-49)40-16-4-13-34(47-40)37-28-46-39-17-18-41(48-53(37)39)51-20-6-14-35(51)31-10-3-12-33(44)27-31/h2-4,8,10-13,16-18,25-28,35-36,38H,6-7,14-15,19-24,29H2,1H3,(H,45,55)
InChIKeyINNYOYNHLPRDDN-UHFFFAOYSA-N
XLogP5.03
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide (CID 146410617) is 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1CC(c2cccc(C#CCN3CCN(c4cccc(-c5cnc6ccc(N7CCCC7c7cccc(F)c7)nn56)n4)CC3)c2)OC1=O.
What is the InChIKey of 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide?
The InChIKey is INNYOYNHLPRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44FN9O4/c1-45-42(55)36(15-7-25-54)52-29-38(57-43(52)56)32-11-2-8-30(26-32)9-5-19-49-21-23-50(24-22-49)40-16-4-13-34(47-40)37-28-46-39-17-18-41(48-53(37)39)51-20-6-14-35(51)31-10-3-12-33(44)27-31/h2-4,8,10-13,16-18,25-28,35-36,38H,6-7,14-15,19-24,29H2,1H3,(H,45,55).
What are the key properties of 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide?
2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide has a molecular weight of 769.88 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-[4-[6-[6-[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]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 146410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).