1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C26H29FN8O2 — CID 158877048

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 158877048) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 158877048
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: Cn1cc(Nc2ncnc(-c3cc4c(cc3F)[C@H](CC(=O)c3nc(C(C)(C)C)no3)CCCC4)n2)cn1
• InChI: InChI=1S/C26H29FN8O2/c1-26(2,3)24-33-23(37-34-24)21(36)10-16-8-6-5-7-15-9-19(20(27)11-18(15)16)22-28-14-29-25(32-22)31-17-12-30-35(4)13-17/h9,11-14,16H,5-8,10H2,1-4H3,(H,28,29,31,32)/t16-/m0/s1
• InChIKey: CYLHSMSJNYUYAG-INIZCTEOSA-N
• XLogP: 4.92
• TPSA: 124.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 158877048) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is Cn1cc(Nc2ncnc(-c3cc4c(cc3F)[C@H](CC(=O)c3nc(C(C)(C)C)no3)CCCC4)n2)cn1.

What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is CYLHSMSJNYUYAG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-26(2,3)24-33-23(37-34-24)21(36)10-16-8-6-5-7-15-9-19(20(27)11-18(15)16)22-28-14-29-25(32-22)31-17-12-30-35(4)13-17/h9,11-14,16H,5-8,10H2,1-4H3,(H,28,29,31,32)/t16-/m0/s1.

What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 504.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 158877048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).