5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide

C27H27FN6O3 — CID 155074080

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OCC4CCC4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-20(27(36)30-13-21-22(28)7-4-8-24(21)37-15-18-5-3-6-18)11-19(12-29-16)23-9-10-26-32-25(31-17(2)35)14-34(26)33-23/h4,7-12,14,18H,3,5-6,13,15H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyGFJLBJVVCLKWJI-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.31
Rot. Bonds8

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074080) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
PubChem CID155074080
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OCC4CCC4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-20(27(36)30-13-21-22(28)7-4-8-24(21)37-15-18-5-3-6-18)11-19(12-29-16)23-9-10-26-32-25(31-17(2)35)14-34(26)33-23/h4,7-12,14,18H,3,5-6,13,15H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyGFJLBJVVCLKWJI-UHFFFAOYSA-N
XLogP4.31
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide (CID 155074080) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OCC4CCC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is GFJLBJVVCLKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-16-20(27(36)30-13-21-22(28)7-4-8-24(21)37-15-18-5-3-6-18)11-19(12-29-16)23-9-10-26-32-25(31-17(2)35)14-34(26)33-23/h4,7-12,14,18H,3,5-6,13,15H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).