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

C25H24F3N7OS — CID 70328457

IUPAC11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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(-c3ccc(N4CCC=N4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H24F3N7OS/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/h4-8,14,29H,2-3,9-13H2,1H3
InChIKeyLMSHFYITPHKGFU-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.93
Rot. Bonds5

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

11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 70328457) has the molecular formula C25H24F3N7OS and a molecular weight of 527.58 g/mol. Its IUPAC name is 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 Name11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 CID70328457
Molecular FormulaC25H24F3N7OS
Molecular Weight527.58 g/mol
Exact Mass527.17
IUPAC Name11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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(-c3ccc(N4CCC=N4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H24F3N7OS/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/h4-8,14,29H,2-3,9-13H2,1H3
InChIKeyLMSHFYITPHKGFU-UHFFFAOYSA-N
XLogP4.93
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 70328457) is 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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(-c3ccc(N4CCC=N4)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 LMSHFYITPHKGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7OS/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/h4-8,14,29H,2-3,9-13H2,1H3.
What are the key properties of 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 527.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3,4-dihydropyrazol-2-yl)phenyl]-6-ethoxy-4-piperazin-1-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 70328457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).