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

C22H28ClFIN7 — CID 111994790

About 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

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 (PubChem CID 111994790) has the molecular formula C22H28ClFIN7 and a molecular weight of 571.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 111994790
• Molecular Formula: C22H28ClFIN7
• Molecular Weight: 571.87 g/mol
• Exact Mass: 571.11
• IUPAC Name: 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
• SMILES: C/N=C(\NCCc1nnc2ccccn12)NC1CCCN(Cc2ccc(F)cc2Cl)C1.I
• InChI: InChI=1S/C22H27ClFN7.HI/c1-25-22(26-10-9-21-29-28-20-6-2-3-12-31(20)21)27-18-5-4-11-30(15-18)14-16-7-8-17(24)13-19(16)23;/h2-3,6-8,12-13,18H,4-5,9-11,14-15H2,1H3,(H2,25,26,27);1H
• InChIKey: IANOQVXJYWWVOE-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.87
LogP ≤ 5	3.51
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-chloro-4-fluorophenyl)methyl]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-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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/N=C(\NCCc1nnc2ccccn12)NC1CCCN(Cc2ccc(F)cc2Cl)C1.I.

What is the InChIKey of 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?

The InChIKey is IANOQVXJYWWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN7.HI/c1-25-22(26-10-9-21-29-28-20-6-2-3-12-31(20)21)27-18-5-4-11-30(15-18)14-16-7-8-17(24)13-19(16)23;/h2-3,6-8,12-13,18H,4-5,9-11,14-15H2,1H3,(H2,25,26,27);1H.

What are the key properties of 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?

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 has a molecular weight of 571.87 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 111994790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).