2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C19H24F2IN5O2 — CID 111920412

About 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111920412) has the molecular formula C19H24F2IN5O2 and a molecular weight of 519.33 g/mol. Its IUPAC name is 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• PubChem CID: 111920412
• Molecular Formula: C19H24F2IN5O2
• Molecular Weight: 519.33 g/mol
• Exact Mass: 519.09
• IUPAC Name: 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NCc1ccco1)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C19H23F2N5O2.HI/c1-22-19(24-11-18(27)23-10-15-3-2-8-28-15)25-14-6-7-26(12-14)17-5-4-13(20)9-16(17)21;/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: QOYNGVFYENXRMK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
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-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111920412) is 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NC1CCN(c2ccc(F)cc2F)C1.I.

What is the InChIKey of 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The InChIKey is QOYNGVFYENXRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2.HI/c1-22-19(24-11-18(27)23-10-15-3-2-8-28-15)25-14-6-7-26(12-14)17-5-4-13(20)9-16(17)21;/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 519.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111920412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).