3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid

C17H21F3N8O2 — CID 154886208

IUPAC3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNCc1cn(CC2CCN(c3nccnc3C#N)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N8.C2HF3O2/c1-17-9-13-11-23(21-20-13)10-12-2-6-22(7-3-12)15-14(8-16)18-4-5-19-15;3-2(4,5)1(6)7/h4-5,11-12,17H,2-3,6-7,9-10H2,1H3;(H,6,7)
InChIKeyRPHMXTSRVGACGN-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.21
Rot. Bonds5

About 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 154886208) has the molecular formula C17H21F3N8O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID154886208
Molecular FormulaC17H21F3N8O2
Molecular Weight426.40 g/mol
Exact Mass426.17
IUPAC Name3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNCc1cn(CC2CCN(c3nccnc3C#N)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N8.C2HF3O2/c1-17-9-13-11-23(21-20-13)10-12-2-6-22(7-3-12)15-14(8-16)18-4-5-19-15;3-2(4,5)1(6)7/h4-5,11-12,17H,2-3,6-7,9-10H2,1H3;(H,6,7)
InChIKeyRPHMXTSRVGACGN-UHFFFAOYSA-N
XLogP1.21
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[[1-[(1-Pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885750
4-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885794
1-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887289
[1-[1-(3-Methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888462
[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154890115
1-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890319
2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154890440
1-[[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154891680
3-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinyl]-2-pyrazinecarbonitrile
CID 29151773

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 154886208) is 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid is CNCc1cn(CC2CCN(c3nccnc3C#N)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RPHMXTSRVGACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8.C2HF3O2/c1-17-9-13-11-23(21-20-13)10-12-2-6-22(7-3-12)15-14(8-16)18-4-5-19-15;3-2(4,5)1(6)7/h4-5,11-12,17H,2-3,6-7,9-10H2,1H3;(H,6,7).
What are the key properties of 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).