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

C28H17F4N5OS — CID 18451311

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

1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 18451311) has the molecular formula C28H17F4N5OS and a molecular weight of 547.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 18451311
• Molecular Formula: C28H17F4N5OS
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.11
• IUPAC Name: 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(C#Cc2ccncc2)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
• InChI: InChI=1S/C28H17F4N5OS/c29-22-8-5-19(28(30,31)32)13-23(22)37-27(38)36-20-6-3-17(4-7-20)21-15-39-25-18(14-35-26(33)24(21)25)2-1-16-9-11-34-12-10-16/h3-15H,(H2,33,35)(H2,36,37,38)
• InChIKey: BFUSTELGKNRKNS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 18451311) is 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(C#Cc2ccncc2)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.

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

The InChIKey is BFUSTELGKNRKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4N5OS/c29-22-8-5-19(28(30,31)32)13-23(22)37-27(38)36-20-6-3-17(4-7-20)21-15-39-25-18(14-35-26(33)24(21)25)2-1-16-9-11-34-12-10-16/h3-15H,(H2,33,35)(H2,36,37,38).

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

1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 547.54 g/mol, XLogP of 7.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 18451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).