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

C22H26F2IN7O — CID 111921748

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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111921748) has the molecular formula C22H26F2IN7O and a molecular weight of 569.40 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111921748
• Molecular Formula: C22H26F2IN7O
• Molecular Weight: 569.40 g/mol
• Exact Mass: 569.12
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(-n2cccn2)c1)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C22H25F2N7O.HI/c1-25-22(27-14-16-7-10-26-20(13-16)31-11-4-9-28-31)29-17-8-12-30(15-17)18-5-2-3-6-19(18)32-21(23)24;/h2-7,9-11,13,17,21H,8,12,14-15H2,1H3,(H2,25,27,29);1H
• InChIKey: UGWRCMNYKRZJIP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	3.43
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]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111921748) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(-n2cccn2)c1)NC1CCN(c2ccccc2OC(F)F)C1.I.

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

The InChIKey is UGWRCMNYKRZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O.HI/c1-25-22(27-14-16-7-10-26-20(13-16)31-11-4-9-28-31)29-17-8-12-30(15-17)18-5-2-3-6-19(18)32-21(23)24;/h2-7,9-11,13,17,21H,8,12,14-15H2,1H3,(H2,25,27,29);1H.

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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 569.40 g/mol, XLogP of 3.43, 7 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]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).