3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

C26H20ClF2N7O2 — CID 155089157

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(-c5cnn(C)c5)ccc4F)c3F)ccc2n1
InChIInChI=1S/C26H20ClF2N7O2/c1-14(37)32-22-13-36-23(33-22)8-7-21(34-36)18-4-5-19(27)24(25(18)29)26(38)30-10-16-9-15(3-6-20(16)28)17-11-31-35(2)12-17/h3-9,11-13H,10H2,1-2H3,(H,30,38)(H,32,37)
InChIKeyGAQLHGNRTGXWHQ-UHFFFAOYSA-N
MW535.94 g/mol
LogP4.62
Rot. Bonds6

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide (PubChem CID 155089157) has the molecular formula C26H20ClF2N7O2 and a molecular weight of 535.94 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
PubChem CID155089157
Molecular FormulaC26H20ClF2N7O2
Molecular Weight535.94 g/mol
Exact Mass535.13
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(-c5cnn(C)c5)ccc4F)c3F)ccc2n1
InChIInChI=1S/C26H20ClF2N7O2/c1-14(37)32-22-13-36-23(33-22)8-7-21(34-36)18-4-5-19(27)24(25(18)29)26(38)30-10-16-9-15(3-6-20(16)28)17-11-31-35(2)12-17/h3-9,11-13H,10H2,1-2H3,(H,30,38)(H,32,37)
InChIKeyGAQLHGNRTGXWHQ-UHFFFAOYSA-N
XLogP4.62
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide (CID 155089157) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide is CC(=O)Nc1cn2nc(-c3ccc(Cl)c(C(=O)NCc4cc(-c5cnn(C)c5)ccc4F)c3F)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
The InChIKey is GAQLHGNRTGXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N7O2/c1-14(37)32-22-13-36-23(33-22)8-7-21(34-36)18-4-5-19(27)24(25(18)29)26(38)30-10-16-9-15(3-6-20(16)28)17-11-31-35(2)12-17/h3-9,11-13H,10H2,1-2H3,(H,30,38)(H,32,37).
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide has a molecular weight of 535.94 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 155089157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).