2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)

C14H18F6N6O4 — CID 172804982

IUPAC2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N6.2C2HF3O2/c11-10(12)15-9-2-1-8(7-14-9)16-5-3-13-4-6-16;2*3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H4,11,12,14,15);2*(H,6,7)
InChIKeyRJSDHAKGUPVVGD-UHFFFAOYSA-N
MW448.32 g/mol
LogP0.66
Rot. Bonds2

About 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)

2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172804982) has the molecular formula C14H18F6N6O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID172804982
Molecular FormulaC14H18F6N6O4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N6.2C2HF3O2/c11-10(12)15-9-2-1-8(7-14-9)16-5-3-13-4-6-16;2*3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H4,11,12,14,15);2*(H,6,7)
InChIKeyRJSDHAKGUPVVGD-UHFFFAOYSA-N
XLogP0.66
TPSA167.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid) (CID 172804982) is 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid) is NC(N)=Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJSDHAKGUPVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6.2C2HF3O2/c11-10(12)15-9-2-1-8(7-14-9)16-5-3-13-4-6-16;2*3-2(4,5)1(6)7/h1-2,7,13H,3-6H2,(H4,11,12,14,15);2*(H,6,7).
What are the key properties of 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 448.32 g/mol, XLogP of 0.66, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172804982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).