2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide

C42H49FN10O3 — CID 146410377

IUPAC2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccccc1N(C=O)CCCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C42H49FN10O3/c1-44-42(56)37(16-8-27-54)48(2)35-13-3-4-14-36(35)51(30-55)21-9-20-49-23-25-50(26-24-49)40-17-6-12-33(46-40)38-29-45-39-18-19-41(47-53(38)39)52-22-7-15-34(52)31-10-5-11-32(43)28-31/h3-6,10-14,17-19,27-30,34,37H,7-9,15-16,20-26H2,1-2H3,(H,44,56)
InChIKeyOAHXZUWGTYNYKA-UHFFFAOYSA-N
MW760.92 g/mol
LogP4.98
Rot. Bonds16

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

2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide (PubChem CID 146410377) has the molecular formula C42H49FN10O3 and a molecular weight of 760.92 g/mol. Its IUPAC name is 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide
PubChem CID146410377
Molecular FormulaC42H49FN10O3
Molecular Weight760.92 g/mol
Exact Mass760.40
IUPAC Name2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccccc1N(C=O)CCCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C42H49FN10O3/c1-44-42(56)37(16-8-27-54)48(2)35-13-3-4-14-36(35)51(30-55)21-9-20-49-23-25-50(26-24-49)40-17-6-12-33(46-40)38-29-45-39-18-19-41(47-53(38)39)52-22-7-15-34(52)31-10-5-11-32(43)28-31/h3-6,10-14,17-19,27-30,34,37H,7-9,15-16,20-26H2,1-2H3,(H,44,56)
InChIKeyOAHXZUWGTYNYKA-UHFFFAOYSA-N
XLogP4.98
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide (CID 146410377) is 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)c1ccccc1N(C=O)CCCN1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The InChIKey is OAHXZUWGTYNYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN10O3/c1-44-42(56)37(16-8-27-54)48(2)35-13-3-4-14-36(35)51(30-55)21-9-20-49-23-25-50(26-24-49)40-17-6-12-33(46-40)38-29-45-39-18-19-41(47-53(38)39)52-22-7-15-34(52)31-10-5-11-32(43)28-31/h3-6,10-14,17-19,27-30,34,37H,7-9,15-16,20-26H2,1-2H3,(H,44,56).
What are the key properties of 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide?
2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 760.92 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]propyl-formylamino]-N-methylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 146410377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).