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

C22H29F3IN5O — CID 111856885

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

2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856885) has the molecular formula C22H29F3IN5O and a molecular weight of 563.41 g/mol. Its IUPAC name is 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111856885
• Molecular Formula: C22H29F3IN5O
• Molecular Weight: 563.41 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(N2CCCC2)nc1.I
• InChI: InChI=1S/C22H28F3N5O.HI/c1-26-21(29-14-19-8-9-20(27-13-19)30-10-2-3-11-30)28-12-17-4-6-18(7-5-17)15-31-16-22(23,24)25;/h4-9,13H,2-3,10-12,14-16H2,1H3,(H2,26,28,29);1H
• InChIKey: IIDWTZRLXMDSEK-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	4.24
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 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856885) is 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(N2CCCC2)nc1.I.

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

The InChIKey is IIDWTZRLXMDSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O.HI/c1-26-21(29-14-19-8-9-20(27-13-19)30-10-2-3-11-30)28-12-17-4-6-18(7-5-17)15-31-16-22(23,24)25;/h4-9,13H,2-3,10-12,14-16H2,1H3,(H2,26,28,29);1H.

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

2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.41 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).