2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

C21H27F3IN5 — CID 111923118

About 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923118) has the molecular formula C21H27F3IN5 and a molecular weight of 533.38 g/mol. Its IUPAC name is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111923118
• Molecular Formula: C21H27F3IN5
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C)n1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I
• InChI: InChI=1S/C21H26F3N5.HI/c1-15-4-3-5-18(27-15)12-26-20(25-2)28-19-10-11-29(14-19)13-16-6-8-17(9-7-16)21(22,23)24;/h3-9,19H,10-14H2,1-2H3,(H2,25,26,28);1H
• InChIKey: PFOJFQSMLZCMJZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923118) is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C)n1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I.

What is the InChIKey of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is PFOJFQSMLZCMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5.HI/c1-15-4-3-5-18(27-15)12-26-20(25-2)28-19-10-11-29(14-19)13-16-6-8-17(9-7-16)21(22,23)24;/h3-9,19H,10-14H2,1-2H3,(H2,25,26,28);1H.

What are the key properties of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide?

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).