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

C21H19F3N6OS — CID 59755130

IUPAC6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H19F3N6OS/c1-2-31-18-17-16(28-20(29-18)30-8-6-25-7-9-30)15-13(21(22,23)24)10-14(27-19(15)32-17)12-4-3-5-26-11-12/h3-5,10-11,25H,2,6-9H2,1H3
InChIKeyQLIIDOFGGBAUNH-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.13
Rot. Bonds4

About 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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-pyridin-3-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 59755130) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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-pyridin-3-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 CID59755130
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H19F3N6OS/c1-2-31-18-17-16(28-20(29-18)30-8-6-25-7-9-30)15-13(21(22,23)24)10-14(27-19(15)32-17)12-4-3-5-26-11-12/h3-5,10-11,25H,2,6-9H2,1H3
InChIKeyQLIIDOFGGBAUNH-UHFFFAOYSA-N
XLogP4.13
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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-pyridin-3-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-pyridin-3-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 59755130) is 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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-pyridin-3-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-pyridin-3-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(-c3cccnc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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 QLIIDOFGGBAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-2-31-18-17-16(28-20(29-18)30-8-6-25-7-9-30)15-13(21(22,23)24)10-14(27-19(15)32-17)12-4-3-5-26-11-12/h3-5,10-11,25H,2,6-9H2,1H3.
What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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-pyridin-3-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 460.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-piperazin-1-yl-11-pyridin-3-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 59755130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).