1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H29FIN5O2 — CID 111006992

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111006992) has the molecular formula C24H29FIN5O2 and a molecular weight of 565.43 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111006992
• Molecular Formula: C24H29FIN5O2
• Molecular Weight: 565.43 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccnc1Oc1cccc(F)c1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C24H28FN5O2.HI/c1-26-24(29-17-21(22-10-6-14-31-22)30-12-2-3-13-30)28-16-18-7-5-11-27-23(18)32-20-9-4-8-19(25)15-20;/h4-11,14-15,21H,2-3,12-13,16-17H2,1H3,(H2,26,28,29);1H
• InChIKey: CBPCYCQQTZGNJD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	4.73
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-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111006992) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccnc1Oc1cccc(F)c1)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is CBPCYCQQTZGNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2.HI/c1-26-24(29-17-21(22-10-6-14-31-22)30-12-2-3-13-30)28-16-18-7-5-11-27-23(18)32-20-9-4-8-19(25)15-20;/h4-11,14-15,21H,2-3,12-13,16-17H2,1H3,(H2,26,28,29);1H.

What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 565.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111006992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).