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

C22H29FIN7 — CID 111994894

About 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

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 (PubChem CID 111994894) has the molecular formula C22H29FIN7 and a molecular weight of 537.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 111994894
• Molecular Formula: C22H29FIN7
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.15
• IUPAC Name: 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
• SMILES: C/N=C(\NCCc1nnc2ccccn12)NC1CCCN(c2cc(C)ccc2F)C1.I
• InChI: InChI=1S/C22H28FN7.HI/c1-16-8-9-18(23)19(14-16)29-12-5-6-17(15-29)26-22(24-2)25-11-10-21-28-27-20-7-3-4-13-30(20)21;/h3-4,7-9,13-14,17H,5-6,10-12,15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: PIYRSPUVLAMUET-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/N=C(\NCCc1nnc2ccccn12)NC1CCCN(c2cc(C)ccc2F)C1.I.

What is the InChIKey of 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?

The InChIKey is PIYRSPUVLAMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7.HI/c1-16-8-9-18(23)19(14-16)29-12-5-6-17(15-29)26-22(24-2)25-11-10-21-28-27-20-7-3-4-13-30(20)21;/h3-4,7-9,13-14,17H,5-6,10-12,15H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 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?

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 has a molecular weight of 537.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 111994894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).