2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide

C26H19F2N5O3S — CID 66648910

About 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide

2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide (PubChem CID 66648910) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide
• PubChem CID: 66648910
• Molecular Formula: C26H19F2N5O3S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5F)cc4F)c3s2)c1
• InChI: InChI=1S/C26H19F2N5O3S/c1-33-12-19(31-13-33)22-11-18-24(37-22)21(8-9-30-18)36-20-7-6-14(10-16(20)28)23(25(29)34)26(35)32-17-5-3-2-4-15(17)27/h2-13,23H,1H3,(H2,29,34)(H,32,35)
• InChIKey: PONNHLQIWNZLFX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?

The IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide (CID 66648910) is 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide.

What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?

The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide is Cn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5F)cc4F)c3s2)c1.

What is the InChIKey of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?

The InChIKey is PONNHLQIWNZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c1-33-12-19(31-13-33)22-11-18-24(37-22)21(8-9-30-18)36-20-7-6-14(10-16(20)28)23(25(29)34)26(35)32-17-5-3-2-4-15(17)27/h2-13,23H,1H3,(H2,29,34)(H,32,35).

What are the key properties of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide?

2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide has a molecular weight of 519.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 66648910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).