6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C25H22F3N7OS — CID 11642199

About 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11642199) has the molecular formula C25H22F3N7OS and a molecular weight of 525.56 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 11642199
• Molecular Formula: C25H22F3N7OS
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.16
• IUPAC Name: 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccn4)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C25H22F3N7OS/c1-2-36-22-21-20(32-24(33-22)34-12-9-29-10-13-34)19-17(25(26,27)28)14-18(31-23(19)37-21)15-4-6-16(7-5-15)35-11-3-8-30-35/h3-8,11,14,29H,2,9-10,12-13H2,1H3
• InChIKey: SQAKVAWGPBJKMY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11642199) is 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccn4)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is SQAKVAWGPBJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7OS/c1-2-36-22-21-20(32-24(33-22)34-12-9-29-10-13-34)19-17(25(26,27)28)14-18(31-23(19)37-21)15-4-6-16(7-5-15)35-11-3-8-30-35/h3-8,11,14,29H,2,9-10,12-13H2,1H3.

What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 525.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-piperazin-1-yl-11-(4-pyrazol-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11642199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).