N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C19H26F2IN5O — CID 111742998

About N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742998) has the molecular formula C19H26F2IN5O and a molecular weight of 505.35 g/mol. Its IUPAC name is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742998
• Molecular Formula: C19H26F2IN5O
• Molecular Weight: 505.35 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCC(F)F)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C19H25F2N5O.HI/c1-22-19(26-7-6-15(12-26)16-10-24-25(2)11-16)23-9-14-4-3-5-17(8-14)27-13-18(20)21;/h3-5,8,10-11,15,18H,6-7,9,12-13H2,1-2H3,(H,22,23);1H
• InChIKey: AWIPQMKDHDXYHX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
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 N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742998) is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OCC(F)F)c1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is AWIPQMKDHDXYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O.HI/c1-22-19(26-7-6-15(12-26)16-10-24-25(2)11-16)23-9-14-4-3-5-17(8-14)27-13-18(20)21;/h3-5,8,10-11,15,18H,6-7,9,12-13H2,1-2H3,(H,22,23);1H.

What are the key properties of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 505.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).