1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

C20H23FIN7O — CID 119158540

About 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 119158540) has the molecular formula C20H23FIN7O and a molecular weight of 523.35 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• PubChem CID: 119158540
• Molecular Formula: C20H23FIN7O
• Molecular Weight: 523.35 g/mol
• Exact Mass: 523.10
• IUPAC Name: 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(Oc2ccc(F)cc2)ccn1)NC1CCc2ncnn2C1.I
• InChI: InChI=1S/C20H22FN7O.HI/c1-22-20(27-15-4-7-19-25-13-26-28(19)12-15)24-11-16-10-18(8-9-23-16)29-17-5-2-14(21)3-6-17;/h2-3,5-6,8-10,13,15H,4,7,11-12H2,1H3,(H2,22,24,27);1H
• InChIKey: UXOAECDMNIWTJE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 119158540) is 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is C/N=C(\NCc1cc(Oc2ccc(F)cc2)ccn1)NC1CCc2ncnn2C1.I.

What is the InChIKey of 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The InChIKey is UXOAECDMNIWTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O.HI/c1-22-20(27-15-4-7-19-25-13-26-28(19)12-15)24-11-16-10-18(8-9-23-16)29-17-5-2-14(21)3-6-17;/h2-3,5-6,8-10,13,15H,4,7,11-12H2,1H3,(H2,22,24,27);1H.

What are the key properties of 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 523.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 119158540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).