3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C17H20FN5 — CID 133314857

IUPAC3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(F)c(CN(C)C)c2)c(C#N)c1C
InChIInChI=1S/C17H20FN5/c1-11-12(2)21-22-17(15(11)8-19)20-9-13-5-6-16(18)14(7-13)10-23(3)4/h5-7H,9-10H2,1-4H3,(H,20,22)
InChIKeyIXAVFOKJSSCATK-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.78
Rot. Bonds5

About 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133314857) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133314857
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(F)c(CN(C)C)c2)c(C#N)c1C
InChIInChI=1S/C17H20FN5/c1-11-12(2)21-22-17(15(11)8-19)20-9-13-5-6-16(18)14(7-13)10-23(3)4/h5-7H,9-10H2,1-4H3,(H,20,22)
InChIKeyIXAVFOKJSSCATK-UHFFFAOYSA-N
XLogP2.78
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
3-[[4-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 107232346
3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 78942067
3-[(3-methoxyphenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535514
3-[2-(4-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535380
3-(furan-3-ylmethylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 47282315
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 166361250
5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
CID 62815401
6-chloro-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]quinoline-4-carbonitrile
CID 133304489
3-(2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097029
5,6-dimethyl-3-[2-(2-methylphenyl)ethylamino]pyridazine-4-carbonitrile
CID 31536211
3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 56815452

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 133314857) is 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2ccc(F)c(CN(C)C)c2)c(C#N)c1C.
What is the InChIKey of 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is IXAVFOKJSSCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-11-12(2)21-22-17(15(11)8-19)20-9-13-5-6-16(18)14(7-13)10-23(3)4/h5-7H,9-10H2,1-4H3,(H,20,22).
What are the key properties of 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133314857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).