2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid

C14H19F3N6O3 — CID 126535065

IUPAC2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N6O.C2HF3O2/c1-9(19)17-4-6-18(7-5-17)10-2-3-11(15-8-10)16-12(13)14;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H4,13,14,15,16);(H,6,7)
InChIKeySXYXUYBAYVURSX-UHFFFAOYSA-N
MW376.34 g/mol
LogP0.29
Rot. Bonds2

About 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid

2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 126535065) has the molecular formula C14H19F3N6O3 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID126535065
Molecular FormulaC14H19F3N6O3
Molecular Weight376.34 g/mol
Exact Mass376.15
IUPAC Name2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2ccc(N=C(N)N)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N6O.C2HF3O2/c1-9(19)17-4-6-18(7-5-17)10-2-3-11(15-8-10)16-12(13)14;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H4,13,14,15,16);(H,6,7)
InChIKeySXYXUYBAYVURSX-UHFFFAOYSA-N
XLogP0.29
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid
CID 126535091
2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 172804982
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83122375
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
1-[4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83131846
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-methylpropanamide
CID 113026142
1-[4-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 83122852
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 83122934
1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
ethyl 4-[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109187379
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid (CID 126535065) is 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(c2ccc(N=C(N)N)nc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is SXYXUYBAYVURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O.C2HF3O2/c1-9(19)17-4-6-18(7-5-17)10-2-3-11(15-8-10)16-12(13)14;3-2(4,5)1(6)7/h2-3,8H,4-7H2,1H3,(H4,13,14,15,16);(H,6,7).
What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid?
2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 376.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126535065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).