2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

C25H28F2N6O2S — CID 53038862

About 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 53038862) has the molecular formula C25H28F2N6O2S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 53038862
• Molecular Formula: C25H28F2N6O2S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CCCCOc1ccc(C2CC3C4NN=C(SCC(=O)Nc5ccc(F)cc5F)N4C=CN3N2)cc1
• InChI: InChI=1S/C25H28F2N6O2S/c1-2-3-12-35-18-7-4-16(5-8-18)21-14-22-24-29-30-25(32(24)10-11-33(22)31-21)36-15-23(34)28-20-9-6-17(26)13-19(20)27/h4-11,13,21-22,24,29,31H,2-3,12,14-15H2,1H3,(H,28,34)
• InChIKey: PJLQGLDXNMRLPM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 81.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 53038862) is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CCCCOc1ccc(C2CC3C4NN=C(SCC(=O)Nc5ccc(F)cc5F)N4C=CN3N2)cc1.

What is the InChIKey of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The InChIKey is PJLQGLDXNMRLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2S/c1-2-3-12-35-18-7-4-16(5-8-18)21-14-22-24-29-30-25(32(24)10-11-33(22)31-21)36-15-23(34)28-20-9-6-17(26)13-19(20)27/h4-11,13,21-22,24,29,31H,2-3,12,14-15H2,1H3,(H,28,34).

What are the key properties of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 514.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 53038862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).