2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile

C21H18F2N4 — CID 67452272

IUPAC2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile
SMILESCC(C)(CNc1ccc(-c2ccc(F)c(C#N)c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N4/c1-21(2,16-4-6-17(22)7-5-16)13-25-20-10-9-19(26-27-20)14-3-8-18(23)15(11-14)12-24/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyFOMUDWIEYXJSPT-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.68
Rot. Bonds5

About 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile

2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile (PubChem CID 67452272) has the molecular formula C21H18F2N4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile
PubChem CID67452272
Molecular FormulaC21H18F2N4
Molecular Weight364.40 g/mol
Exact Mass364.15
IUPAC Name2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile
SMILESCC(C)(CNc1ccc(-c2ccc(F)c(C#N)c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N4/c1-21(2,16-4-6-17(22)7-5-16)13-25-20-10-9-19(26-27-20)14-3-8-18(23)15(11-14)12-24/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyFOMUDWIEYXJSPT-UHFFFAOYSA-N
XLogP4.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile (CID 67452272) is 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile is CC(C)(CNc1ccc(-c2ccc(F)c(C#N)c2)nn1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile?
The InChIKey is FOMUDWIEYXJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4/c1-21(2,16-4-6-17(22)7-5-16)13-25-20-10-9-19(26-27-20)14-3-8-18(23)15(11-14)12-24/h3-11H,13H2,1-2H3,(H,25,27).
What are the key properties of 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile?
2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile has a molecular weight of 364.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 67452272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).