N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H30F2IN5O2 — CID 111742514

About N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742514) has the molecular formula C21H30F2IN5O2 and a molecular weight of 549.40 g/mol. Its IUPAC name is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742514
• Molecular Formula: C21H30F2IN5O2
• Molecular Weight: 549.40 g/mol
• Exact Mass: 549.14
• IUPAC Name: N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C21H29F2N5O2.HI/c1-4-24-21(28-9-8-16(14-28)17-12-26-27(3)13-17)25-11-15-6-7-18(30-20(22)23)19(10-15)29-5-2;/h6-7,10,12-13,16,20H,4-5,8-9,11,14H2,1-3H3,(H,24,25);1H
• InChIKey: UZNGQQBYTFHHPO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742514) is N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is UZNGQQBYTFHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2.HI/c1-4-24-21(28-9-8-16(14-28)17-12-26-27(3)13-17)25-11-15-6-7-18(30-20(22)23)19(10-15)29-5-2;/h6-7,10,12-13,16,20H,4-5,8-9,11,14H2,1-3H3,(H,24,25);1H.

What are the key properties of N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).