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

C21H28FN5O2 — CID 110058662

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

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 110058662) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
• PubChem CID: 110058662
• Molecular Formula: C21H28FN5O2
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.22
• IUPAC Name: 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
• SMILES: Fc1cccnc1N1CCC(N/C(=N/CC2CCOC2)NCCc2ccco2)C1
• InChI: InChI=1S/C21H28FN5O2/c22-19-4-1-8-23-20(19)27-10-6-17(14-27)26-21(25-13-16-7-12-28-15-16)24-9-5-18-3-2-11-29-18/h1-4,8,11,16-17H,5-7,9-10,12-15H2,(H2,24,25,26)
• InChIKey: BXWZJZQKUXJEOQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.21
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'}

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-3-ylmethyl)guanidine?

The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (CID 110058662) is 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is Fc1cccnc1N1CCC(N/C(=N/CC2CCOC2)NCCc2ccco2)C1.

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

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

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

1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 401.49 g/mol, XLogP of 2.21, 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-3-ylmethyl)guanidine is sourced from PubChem (CID 110058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).