1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C21H26FN7 — CID 111992629

IUPAC1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN7/c1-23-21(24-11-8-20-27-26-19-7-2-3-12-29(19)20)25-17-9-13-28(14-10-17)18-6-4-5-16(22)15-18/h2-7,12,15,17H,8-11,13-14H2,1H3,(H2,23,24,25)
InChIKeyJORAYFXVWOORLA-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.24
Rot. Bonds5

About 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111992629) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111992629
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN7/c1-23-21(24-11-8-20-27-26-19-7-2-3-12-29(19)20)25-17-9-13-28(14-10-17)18-6-4-5-16(22)15-18/h2-7,12,15,17H,8-11,13-14H2,1H3,(H2,23,24,25)
InChIKeyJORAYFXVWOORLA-UHFFFAOYSA-N
XLogP2.24
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111917669
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995639
2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111990775
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111990688
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111994894
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111994790
2-methyl-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997080
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111916909
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 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) is 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is JORAYFXVWOORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7/c1-23-21(24-11-8-20-27-26-19-7-2-3-12-29(19)20)25-17-9-13-28(14-10-17)18-6-4-5-16(22)15-18/h2-7,12,15,17H,8-11,13-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 395.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111992629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).