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

C21H29FIN5O2 — CID 110058659

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

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110058659) has the molecular formula C21H29FIN5O2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110058659
• Molecular Formula: C21H29FIN5O2
• Molecular Weight: 529.40 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: Fc1cccnc1N1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)C1.I
• InChI: InChI=1S/C21H28FN5O2.HI/c22-19-6-1-9-23-20(19)27-11-8-16(15-27)26-21(25-14-18-5-3-13-29-18)24-10-7-17-4-2-12-28-17;/h1-2,4,6,9,12,16,18H,3,5,7-8,10-11,13-15H2,(H2,24,25,26);1H
• InChIKey: VVEYUCXDFXPMJC-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
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 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110058659) is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is Fc1cccnc1N1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)C1.I.

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

The InChIKey is VVEYUCXDFXPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2.HI/c22-19-6-1-9-23-20(19)27-11-8-16(15-27)26-21(25-14-18-5-3-13-29-18)24-10-7-17-4-2-12-28-17;/h1-2,4,6,9,12,16,18H,3,5,7-8,10-11,13-15H2,(H2,24,25,26);1H.

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

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 529.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).