1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H21FIN7O — CID 111013794

IUPAC1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NCc1nnc2ccccn12.I
InChIInChI=1S/C21H20FN7O.HI/c1-23-21(26-14-20-28-27-19-6-2-3-10-29(19)20)25-12-15-7-8-18(17(22)11-15)30-16-5-4-9-24-13-16;/h2-11,13H,12,14H2,1H3,(H2,23,25,26);1H
InChIKeyVZPOSPSZOZYQPR-UHFFFAOYSA-N
MW533.35 g/mol
LogP3.54
Rot. Bonds6

About 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013794) has the molecular formula C21H21FIN7O and a molecular weight of 533.35 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111013794
Molecular FormulaC21H21FIN7O
Molecular Weight533.35 g/mol
Exact Mass533.08
IUPAC Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NCc1nnc2ccccn12.I
InChIInChI=1S/C21H20FN7O.HI/c1-23-21(26-14-20-28-27-19-6-2-3-10-29(19)20)25-12-15-7-8-18(17(22)11-15)30-16-5-4-9-24-13-16;/h2-11,13H,12,14H2,1H3,(H2,23,25,26);1H
InChIKeyVZPOSPSZOZYQPR-UHFFFAOYSA-N
XLogP3.54
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide with MolForge

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Related Compounds

1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014132
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791481
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135152
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015254
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(2,5-difluorophenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111903459

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013794) is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Oc2cccnc2)c(F)c1)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VZPOSPSZOZYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O.HI/c1-23-21(26-14-20-28-27-19-6-2-3-10-29(19)20)25-12-15-7-8-18(17(22)11-15)30-16-5-4-9-24-13-16;/h2-11,13H,12,14H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 533.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).