3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone

C76H80F2N22O14S2 — CID 159248860

About 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone

3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone (PubChem CID 159248860) has the molecular formula C76H80F2N22O14S2 and a molecular weight of 1638.81 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone
• PubChem CID: 159248860
• Molecular Formula: C76H80F2N22O14S2
• Molecular Weight: 1638.81 g/mol
• Exact Mass: 1637.63
• IUPAC Name: 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone
• SMILES: Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1.Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1.[2H]C([2H])([2H])c1cc(-c2nncc3c(C(C)(C)C)c(OC([2H])([2H])c4ncnn4C([2H])([2H])[2H])nn23)no1.[2H]C([2H])([2H])c1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
• InChI: InChI=1S/2C21H20FN3O5S.2C17H20N8O2/c2*1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25;2*1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h2*2-7,12H,8-11,13H2,1H3;2*6-7,9H,8H2,1-5H3/i1D3;;1D3,5D3,8D2
• InChIKey: KVAKIJFPTUXTFW-QSPKLHNZSA-N
• XLogP: 9.45
• TPSA: 423.30 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.81
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone?

The IUPAC name of 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone (CID 159248860) is 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone.

What is the SMILES notation for 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone?

The canonical SMILES for 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone is Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1.Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1.[2H]C([2H])([2H])c1cc(-c2nncc3c(C(C)(C)C)c(OC([2H])([2H])c4ncnn4C([2H])([2H])[2H])nn23)no1.[2H]C([2H])([2H])c1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1.

What is the InChIKey of 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone?

The InChIKey is KVAKIJFPTUXTFW-QSPKLHNZSA-N. The full InChI is InChI=1S/2C21H20FN3O5S.2C17H20N8O2/c2*1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25;2*1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h2*2-7,12H,8-11,13H2,1H3;2*6-7,9H,8H2,1-5H3/i1D3;;1D3,5D3,8D2;.

What are the key properties of 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone?

3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone has a molecular weight of 1638.81 g/mol, XLogP of 9.45, 21 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-2-[dideuterio-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-(trideuteriomethyl)-1,2-oxazole;3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone;(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-(trideuteriomethyl)-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone is sourced from PubChem (CID 159248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).