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

C20H24BrN7 — CID 111917669

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN7/c1-22-20(23-11-9-19-26-25-18-4-2-3-12-28(18)19)24-16-10-13-27(14-16)17-7-5-15(21)6-8-17/h2-8,12,16H,9-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyCUFVQBBWKNVFQA-UHFFFAOYSA-N
MW442.37 g/mol
LogP2.48
Rot. Bonds5

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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111917669) has the molecular formula C20H24BrN7 and a molecular weight of 442.37 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111917669
Molecular FormulaC20H24BrN7
Molecular Weight442.37 g/mol
Exact Mass441.13
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN7/c1-22-20(23-11-9-19-26-25-18-4-2-3-12-28(18)19)24-16-10-13-27(14-16)17-7-5-15(21)6-8-17/h2-8,12,16H,9-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyCUFVQBBWKNVFQA-UHFFFAOYSA-N
XLogP2.48
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 52.48
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'}

Analyze 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995639
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
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-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111923754
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
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119150546
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111917657
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 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) is 1-[1-(4-bromophenyl)pyrrolidin-3-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-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(\NCCc1nnc2ccccn12)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is CUFVQBBWKNVFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN7/c1-22-20(23-11-9-19-26-25-18-4-2-3-12-28(18)19)24-16-10-13-27(14-16)17-7-5-15(21)6-8-17/h2-8,12,16H,9-11,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 442.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111917669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).