2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile

C17H19FN6O — CID 53258570

IUPAC2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile
SMILESCc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C17H19FN6O/c1-11-16(25)24(9-13-7-14(18)5-4-12(13)8-19)17(22-21-11)23-6-2-3-15(20)10-23/h4-5,7,15H,2-3,6,9-10,20H2,1H3/t15-/m1/s1
InChIKeyIXSWMXRAIPXMRH-OAHLLOKOSA-N
MW342.38 g/mol
LogP0.93
Rot. Bonds3

About 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile

2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile (PubChem CID 53258570) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile
PubChem CID53258570
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile
SMILESCc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C17H19FN6O/c1-11-16(25)24(9-13-7-14(18)5-4-12(13)8-19)17(22-21-11)23-6-2-3-15(20)10-23/h4-5,7,15H,2-3,6,9-10,20H2,1H3/t15-/m1/s1
InChIKeyIXSWMXRAIPXMRH-OAHLLOKOSA-N
XLogP0.93
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

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CID 118796696
2-[[8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
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2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
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2-[2-(3-(R)-Amino-piperidin-1-yl)-5-prop-1-ynyl-6-oxo-6H-pyrimidin-1-ylmethyl]-benzonitrile
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2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
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2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile (CID 53258570) is 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile is Cc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is IXSWMXRAIPXMRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19FN6O/c1-11-16(25)24(9-13-7-14(18)5-4-12(13)8-19)17(22-21-11)23-6-2-3-15(20)10-23/h4-5,7,15H,2-3,6,9-10,20H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile?
2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 342.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 53258570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).