2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H28FIN6O2 — CID 110058669

About 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110058669) has the molecular formula C20H28FIN6O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110058669
• Molecular Formula: C20H28FIN6O2
• Molecular Weight: 530.39 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(c2ncccc2F)C1.I
• InChI: InChI=1S/C20H27FN6O2.HI/c1-26(2)18(28)13-24-20(23-10-7-16-5-4-12-29-16)25-15-8-11-27(14-15)19-17(21)6-3-9-22-19;/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: JAXSBKGSBZUJPI-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 86.00 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	530.39
LogP ≤ 5	1.88
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 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110058669) is 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(c2ncccc2F)C1.I.

What is the InChIKey of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JAXSBKGSBZUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2.HI/c1-26(2)18(28)13-24-20(23-10-7-16-5-4-12-29-16)25-15-8-11-27(14-15)19-17(21)6-3-9-22-19;/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 530.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110058669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).