1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C19H24ClF3IN7 — CID 109463695

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 109463695) has the molecular formula C19H24ClF3IN7 and a molecular weight of 569.80 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 109463695
• Molecular Formula: C19H24ClF3IN7
• Molecular Weight: 569.80 g/mol
• Exact Mass: 569.08
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCNc1nccc(C(F)(F)F)n1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C19H23ClF3N7.HI/c1-24-17(26-8-9-27-18-25-7-5-16(29-18)19(21,22)23)28-14-6-10-30(12-14)15-4-2-3-13(20)11-15;/h2-5,7,11,14H,6,8-10,12H2,1H3,(H2,24,26,28)(H,25,27,29);1H
• InChIKey: GLDOPILYXSCKEU-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 77.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.80
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 109463695) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCNc1nccc(C(F)(F)F)n1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The InChIKey is GLDOPILYXSCKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N7.HI/c1-24-17(26-8-9-27-18-25-7-5-16(29-18)19(21,22)23)28-14-6-10-30(12-14)15-4-2-3-13(20)11-15;/h2-5,7,11,14H,6,8-10,12H2,1H3,(H2,24,26,28)(H,25,27,29);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 569.80 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109463695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).