1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C20H29FIN5O — CID 110058667

About 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110058667) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110058667
• Molecular Formula: C20H29FIN5O
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCC(C)N/C(=N\CCc1ccco1)NC1CCN(c2ncccc2F)C1.I
• InChI: InChI=1S/C20H28FN5O.HI/c1-3-15(2)24-20(23-11-8-17-6-5-13-27-17)25-16-9-12-26(14-16)19-18(21)7-4-10-22-19;/h4-7,10,13,15-16H,3,8-9,11-12,14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: FYTQFLRVHPACMI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110058667) is 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N\CCc1ccco1)NC1CCN(c2ncccc2F)C1.I.

What is the InChIKey of 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is FYTQFLRVHPACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-3-15(2)24-20(23-11-8-17-6-5-13-27-17)25-16-9-12-26(14-16)19-18(21)7-4-10-22-19;/h4-7,10,13,15-16H,3,8-9,11-12,14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).