2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide

C41H47FN10O3 — CID 146410615

IUPAC2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)CCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C41H47FN10O3/c1-43-41(55)36(15-8-26-53)51(29-54)35-13-4-3-12-34(35)47(2)20-21-48-22-24-49(25-23-48)39-16-6-11-32(45-39)37-28-44-38-17-18-40(46-52(37)38)50-19-7-14-33(50)30-9-5-10-31(42)27-30/h3-6,9-13,16-18,26-29,33,36H,7-8,14-15,19-25H2,1-2H3,(H,43,55)
InChIKeyGOEWFQPDIFBNCS-UHFFFAOYSA-N
MW746.89 g/mol
LogP4.59
Rot. Bonds15

About 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide

2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide (PubChem CID 146410615) has the molecular formula C41H47FN10O3 and a molecular weight of 746.89 g/mol. Its IUPAC name is 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide
PubChem CID146410615
Molecular FormulaC41H47FN10O3
Molecular Weight746.89 g/mol
Exact Mass746.38
IUPAC Name2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)CCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C41H47FN10O3/c1-43-41(55)36(15-8-26-53)51(29-54)35-13-4-3-12-34(35)47(2)20-21-48-22-24-49(25-23-48)39-16-6-11-32(45-39)37-28-44-38-17-18-40(46-52(37)38)50-19-7-14-33(50)30-9-5-10-31(42)27-30/h3-6,9-13,16-18,26-29,33,36H,7-8,14-15,19-25H2,1-2H3,(H,43,55)
InChIKeyGOEWFQPDIFBNCS-UHFFFAOYSA-N
XLogP4.59
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide (CID 146410615) is 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C=O)c1ccccc1N(C)CCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide?
The InChIKey is GOEWFQPDIFBNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN10O3/c1-43-41(55)36(15-8-26-53)51(29-54)35-13-4-3-12-34(35)47(2)20-21-48-22-24-49(25-23-48)39-16-6-11-32(45-39)37-28-44-38-17-18-40(46-52(37)38)50-19-7-14-33(50)30-9-5-10-31(42)27-30/h3-6,9-13,16-18,26-29,33,36H,7-8,14-15,19-25H2,1-2H3,(H,43,55).
What are the key properties of 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide?
2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 746.89 g/mol, XLogP of 4.59, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl-methylamino]-N-formylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 146410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).