3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline

C23H17FN4OS — CID 67348260

About 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline

3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline (PubChem CID 67348260) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline.

Molecular Properties

• Compound Name: 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
• PubChem CID: 67348260
• Molecular Formula: C23H17FN4OS
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.11
• IUPAC Name: 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
• SMILES: Nc1ccc(Oc2ccnc3cc(-c4ccc(Cn5cccn5)cc4)sc23)c(F)c1
• InChI: InChI=1S/C23H17FN4OS/c24-18-12-17(25)6-7-20(18)29-21-8-10-26-19-13-22(30-23(19)21)16-4-2-15(3-5-16)14-28-11-1-9-27-28/h1-13H,14,25H2
• InChIKey: VRQWYEHZGZJVFA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 65.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?

The IUPAC name of 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline (CID 67348260) is 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline.

What is the SMILES notation for 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?

The canonical SMILES for 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline is Nc1ccc(Oc2ccnc3cc(-c4ccc(Cn5cccn5)cc4)sc23)c(F)c1.

What is the InChIKey of 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?

The InChIKey is VRQWYEHZGZJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c24-18-12-17(25)6-7-20(18)29-21-8-10-26-19-13-22(30-23(19)21)16-4-2-15(3-5-16)14-28-11-1-9-27-28/h1-13H,14,25H2.

What are the key properties of 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline?

3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline has a molecular weight of 416.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline is sourced from PubChem (CID 67348260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).