5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C26H28F2N6O3S — CID 59471933

About 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 59471933) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 59471933
• Molecular Formula: C26H28F2N6O3S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC[C@@H](C)F)cc4F)o3)n2)cc1
• InChI: InChI=1S/C26H28F2N6O3S/c1-4-16(3)38(35,36)19-8-6-18(7-9-19)22-14-31-24(29)23(32-22)26-34-33-25(37-26)20-10-5-17(11-21(20)28)13-30-12-15(2)27/h5-11,14-16,30H,4,12-13H2,1-3H3,(H2,29,31)/t15-,16?/m1/s1
• InChIKey: LFSFDEDAYCMRJW-AAFJCEBUSA-N
• XLogP: 4.60
• TPSA: 136.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 59471933) is 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC[C@@H](C)F)cc4F)o3)n2)cc1.

What is the InChIKey of 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is LFSFDEDAYCMRJW-AAFJCEBUSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-4-16(3)38(35,36)19-8-6-18(7-9-19)22-14-31-24(29)23(32-22)26-34-33-25(37-26)20-10-5-17(11-21(20)28)13-30-12-15(2)27/h5-11,14-16,30H,4,12-13H2,1-3H3,(H2,29,31)/t15-,16?/m1/s1.

What are the key properties of 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 542.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 59471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).