3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one

C25H27F3N6OS — CID 157330071

IUPAC3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H27F3N6OS/c1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28/h4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3
InChIKeyYPUWBOCQISVEJE-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.88
Rot. Bonds9

About 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 157330071) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
PubChem CID157330071
Molecular FormulaC25H27F3N6OS
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H27F3N6OS/c1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28/h4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3
InChIKeyYPUWBOCQISVEJE-UHFFFAOYSA-N
XLogP5.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one with MolForge

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Related Compounds

3-[4-(4-Amino-butyl)-5-quinolin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(7-methyl-1H-indol-3-yl)-propan-1-one
CID 11705763
2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(1H-indol-3-yl)ethanone
CID 1255215
1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2457886
US10975066, Example 9
CID 126509183
US10975066, Example 10
CID 126509973
1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2464557
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529809
1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2563563
[4-(2-cyclohexylethyl)-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-5-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 4027799
1-(1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 16324513
US10975066, Example 23
CID 126510051
US10975066, Example 8
CID 126510082

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one (CID 157330071) is 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one?
The InChIKey is YPUWBOCQISVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28/h4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 516.59 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 157330071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).