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

C20H18F3N7OS — CID 11597815

IUPAC6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3cnccn3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H18F3N7OS/c1-2-31-17-16-15(28-19(29-17)30-7-5-24-6-8-30)14-11(20(21,22)23)9-12(27-18(14)32-16)13-10-25-3-4-26-13/h3-4,9-10,24H,2,5-8H2,1H3
InChIKeyZPQZJLGHYSXTBM-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.52
Rot. Bonds4

About 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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-pyrazin-2-yl-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 11597815) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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 Name6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11597815
Molecular FormulaC20H18F3N7OS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3cnccn3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H18F3N7OS/c1-2-31-17-16-15(28-19(29-17)30-7-5-24-6-8-30)14-11(20(21,22)23)9-12(27-18(14)32-16)13-10-25-3-4-26-13/h3-4,9-10,24H,2,5-8H2,1H3
InChIKeyZPQZJLGHYSXTBM-UHFFFAOYSA-N
XLogP3.52
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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-pyrazin-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11597815) is 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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-pyrazin-2-yl-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-pyrazin-2-yl-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(-c3cnccn3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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 ZPQZJLGHYSXTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7OS/c1-2-31-17-16-15(28-19(29-17)30-7-5-24-6-8-30)14-11(20(21,22)23)9-12(27-18(14)32-16)13-10-25-3-4-26-13/h3-4,9-10,24H,2,5-8H2,1H3.
What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-pyrazin-2-yl-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-pyrazin-2-yl-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 461.47 g/mol, XLogP of 3.52, 4 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-pyrazin-2-yl-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 11597815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).