1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide

C19H26F2IN7O — CID 111921312

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111921312) has the molecular formula C19H26F2IN7O and a molecular weight of 533.37 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111921312
• Molecular Formula: C19H26F2IN7O
• Molecular Weight: 533.37 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C19H25F2N7O.HI/c1-22-19(23-11-17-26-25-16-7-4-9-28(16)17)24-13-8-10-27(12-13)14-5-2-3-6-15(14)29-18(20)21;/h2-3,5-6,13,18H,4,7-12H2,1H3,(H2,22,23,24);1H
• InChIKey: UCLNUJFHDZOMLG-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 111921312) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is UCLNUJFHDZOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7O.HI/c1-22-19(23-11-17-26-25-16-7-4-9-28(16)17)24-13-8-10-27(12-13)14-5-2-3-6-15(14)29-18(20)21;/h2-3,5-6,13,18H,4,7-12H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide?

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 533.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111921312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).