5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile

C22H20FN5O2 — CID 166462525

IUPAC5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(F)c(OC)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
InChIInChI=1S/C22H20FN5O2/c1-12-10-27-28-13(2)18(12)11-30-16-4-5-20(25)17(8-16)21(26)14-6-15(9-24)22(29-3)19(23)7-14/h4-8,10,26H,11,25H2,1-3H3/b26-21+
InChIKeyXAIVMJSYWXOCRI-YYADALCUSA-N
MW405.43 g/mol
LogP3.69
Rot. Bonds6

About 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile (PubChem CID 166462525) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile
PubChem CID166462525
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(F)c(OC)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
InChIInChI=1S/C22H20FN5O2/c1-12-10-27-28-13(2)18(12)11-30-16-4-5-20(25)17(8-16)21(26)14-6-15(9-24)22(29-3)19(23)7-14/h4-8,10,26H,11,25H2,1-3H3/b26-21+
InChIKeyXAIVMJSYWXOCRI-YYADALCUSA-N
XLogP3.69
TPSA117.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 164566035
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-methyl-2-(1-propan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 166462500
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile
CID 164566044
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 164566085
5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612
5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164566012
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 166462316
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
CID 166462313
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
CID 170709071
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 164565676
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 170708728
5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565784

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile (CID 166462525) is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile is [H]/N=C(\c1cc(F)c(OC)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile?
The InChIKey is XAIVMJSYWXOCRI-YYADALCUSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-12-10-27-28-13(2)18(12)11-30-16-4-5-20(25)17(8-16)21(26)14-6-15(9-24)22(29-3)19(23)7-14/h4-8,10,26H,11,25H2,1-3H3/b26-21+.
What are the key properties of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile?
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile has a molecular weight of 405.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 166462525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).