[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone

C16H15FN6OS — CID 162686564

IUPAC[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone
SMILES[2H]c1c([2H])c(C(=O)N2CCn3c(-c4nc(C([2H])([2H])[2H])ns4)nnc3[C@H]2C)c([2H])c([2H])c1F
InChIInChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1/i2D3,3D,4D,5D,6D
InChIKeyPPSNFPASKFYPMN-FAIVCUKJSA-N
MW365.44 g/mol
LogP2.46
Rot. Bonds3

About [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone

[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone (PubChem CID 162686564) has the molecular formula C16H15FN6OS and a molecular weight of 365.44 g/mol. Its IUPAC name is [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone
PubChem CID162686564
Molecular FormulaC16H15FN6OS
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone
SMILES[2H]c1c([2H])c(C(=O)N2CCn3c(-c4nc(C([2H])([2H])[2H])ns4)nnc3[C@H]2C)c([2H])c([2H])c1F
InChIInChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1/i2D3,3D,4D,5D,6D
InChIKeyPPSNFPASKFYPMN-FAIVCUKJSA-N
XLogP2.46
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone?
The IUPAC name of [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone (CID 162686564) is [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone.
What is the SMILES notation for [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone?
The canonical SMILES for [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone is [2H]c1c([2H])c(C(=O)N2CCn3c(-c4nc(C([2H])([2H])[2H])ns4)nnc3[C@H]2C)c([2H])c([2H])c1F.
What is the InChIKey of [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone?
The InChIKey is PPSNFPASKFYPMN-FAIVCUKJSA-N. The full InChI is InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1/i2D3,3D,4D,5D,6D.
What are the key properties of [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone?
[(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone has a molecular weight of 365.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-[3-(trideuteriomethyl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3,5,6-tetradeuterio-4-fluorophenyl)methanone is sourced from PubChem (CID 162686564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).