1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H17F4N5OS — CID 59823451

About 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 59823451) has the molecular formula C26H17F4N5OS and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 59823451
• Molecular Formula: C26H17F4N5OS
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)c12
• InChI: InChI=1S/C26H17F4N5OS/c27-20-7-6-16(26(28,29)30)10-21(20)35-25(36)34-17-5-1-3-14(9-17)19-13-37-23-18(12-33-24(31)22(19)23)15-4-2-8-32-11-15/h1-13H,(H2,31,33)(H2,34,35,36)
• InChIKey: GUGXYRKRBNBSOR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 59823451) is 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)c12.

What is the InChIKey of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is GUGXYRKRBNBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5OS/c27-20-7-6-16(26(28,29)30)10-21(20)35-25(36)34-17-5-1-3-14(9-17)19-13-37-23-18(12-33-24(31)22(19)23)15-4-2-8-32-11-15/h1-13H,(H2,31,33)(H2,34,35,36).

What are the key properties of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 523.52 g/mol, XLogP of 7.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59823451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).