2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H27F3IN5O — CID 111914971

About 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111914971) has the molecular formula C17H27F3IN5O and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111914971
• Molecular Formula: C17H27F3IN5O
• Molecular Weight: 501.34 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1ccccc1=O)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H26F3N5O.HI/c1-21-16(23-14-7-11-24(12-14)13-17(18,19)20)22-8-3-5-10-25-9-4-2-6-15(25)26;/h2,4,6,9,14H,3,5,7-8,10-13H2,1H3,(H2,21,22,23);1H
• InChIKey: PHYAHRNUMZQSML-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111914971) is 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is PHYAHRNUMZQSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O.HI/c1-21-16(23-14-7-11-24(12-14)13-17(18,19)20)22-8-3-5-10-25-9-4-2-6-15(25)26;/h2,4,6,9,14H,3,5,7-8,10-13H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 501.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111914971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).