4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide

C20H24FN7 — CID 111165501

IUPAC4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7/c1-22-20(23-10-9-19-25-24-18-4-2-3-11-28(18)19)27-14-12-26(13-15-27)17-7-5-16(21)6-8-17/h2-8,11H,9-10,12-15H2,1H3,(H,22,23)
InChIKeyGNXTWSGZRDQUJV-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.81
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111165501) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111165501
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN7/c1-22-20(23-10-9-19-25-24-18-4-2-3-11-28(18)19)27-14-12-26(13-15-27)17-7-5-16(21)6-8-17/h2-8,11H,9-10,12-15H2,1H3,(H,22,23)
InChIKeyGNXTWSGZRDQUJV-UHFFFAOYSA-N
XLogP1.81
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233986
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419677
N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367706
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111414536
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111311900
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992629
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (CID 111165501) is 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is C/N=C(/NCCc1nnc2ccccn12)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is GNXTWSGZRDQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7/c1-22-20(23-10-9-19-25-24-18-4-2-3-11-28(18)19)27-14-12-26(13-15-27)17-7-5-16(21)6-8-17/h2-8,11H,9-10,12-15H2,1H3,(H,22,23).
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 381.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).