1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C20H32F3IN6 — CID 111916158

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111916158) has the molecular formula C20H32F3IN6 and a molecular weight of 540.42 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111916158
• Molecular Formula: C20H32F3IN6
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCCCCC2)nc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C20H31F3N6.HI/c1-24-19(27-17-8-11-28(14-17)15-20(21,22)23)26-13-16-6-7-18(25-12-16)29-9-4-2-3-5-10-29;/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H2,24,26,27);1H
• InChIKey: NCIVBYFXOQPEJB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111916158) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCCCC2)nc1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is NCIVBYFXOQPEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N6.HI/c1-24-19(27-17-8-11-28(14-17)15-20(21,22)23)26-13-16-6-7-18(25-12-16)29-9-4-2-3-5-10-29;/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111916158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).