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

C21H35FIN7O — CID 110045470

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045470) has the molecular formula C21H35FIN7O and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045470
• Molecular Formula: C21H35FIN7O
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccc2F)C1.I
• InChI: InChI=1S/C21H34FN7O.HI/c1-4-28-11-6-7-17(28)13-24-21(25-14-19(30)27(2)3)26-16-9-12-29(15-16)20-18(22)8-5-10-23-20;/h5,8,10,16-17H,4,6-7,9,11-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: KWBOZZYPBQJELO-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 76.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	1.53
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-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045470) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccc2F)C1.I.

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

The InChIKey is KWBOZZYPBQJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN7O.HI/c1-4-28-11-6-7-17(28)13-24-21(25-14-19(30)27(2)3)26-16-9-12-29(15-16)20-18(22)8-5-10-23-20;/h5,8,10,16-17H,4,6-7,9,11-15H2,1-3H3,(H2,24,25,26);1H.

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).