2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

C26H23F4N3O3S — CID 58207777

About 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (PubChem CID 58207777) has the molecular formula C26H23F4N3O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• PubChem CID: 58207777
• Molecular Formula: C26H23F4N3O3S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1
• InChI: InChI=1S/C26H23F4N3O3S/c1-2-8-31-13-17-3-5-19(33-14-17)23-12-20-25(37-23)22(7-9-32-20)36-21-6-4-16(10-18(21)27)11-24(34)35-15-26(28,29)30/h3-7,9-10,12,14,31H,2,8,11,13,15H2,1H3
• InChIKey: IVWVUICFBTTYET-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The IUPAC name of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (CID 58207777) is 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1.

What is the InChIKey of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The InChIKey is IVWVUICFBTTYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3S/c1-2-8-31-13-17-3-5-19(33-14-17)23-12-20-25(37-23)22(7-9-32-20)36-21-6-4-16(10-18(21)27)11-24(34)35-15-26(28,29)30/h3-7,9-10,12,14,31H,2,8,11,13,15H2,1H3.

What are the key properties of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate has a molecular weight of 533.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is sourced from PubChem (CID 58207777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).