1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate

C23H32FN7O3S — CID 137019665

About 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate

1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate (PubChem CID 137019665) has the molecular formula C23H32FN7O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate.

Molecular Properties

• Compound Name: 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate
• PubChem CID: 137019665
• Molecular Formula: C23H32FN7O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.23
• IUPAC Name: 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate
• SMILES: CCOC(C(=O)NC(=NN)SC(CC)NC1CCN(c2cccnn2)C1)c1ccc(F)c(OC)c1
• InChI: InChI=1S/C23H32FN7O3S/c1-4-20(27-16-10-12-31(14-16)19-7-6-11-26-30-19)35-23(29-25)28-22(32)21(34-5-2)15-8-9-17(24)18(13-15)33-3/h6-9,11,13,16,20-21,27H,4-5,10,12,14,25H2,1-3H3,(H,28,29,32)
• InChIKey: FYLFWCATGAYEKR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 126.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate?

The IUPAC name of 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate (CID 137019665) is 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate.

What is the SMILES notation for 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate?

The canonical SMILES for 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate is CCOC(C(=O)NC(=NN)SC(CC)NC1CCN(c2cccnn2)C1)c1ccc(F)c(OC)c1.

What is the InChIKey of 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate?

The InChIKey is FYLFWCATGAYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O3S/c1-4-20(27-16-10-12-31(14-16)19-7-6-11-26-30-19)35-23(29-25)28-22(32)21(34-5-2)15-8-9-17(24)18(13-15)33-3/h6-9,11,13,16,20-21,27H,4-5,10,12,14,25H2,1-3H3,(H,28,29,32).

What are the key properties of 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate?

1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate has a molecular weight of 505.62 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]propyl N'-amino-N-[2-ethoxy-2-(4-fluoro-3-methoxyphenyl)acetyl]carbamimidothioate is sourced from PubChem (CID 137019665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).