1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol

C26H29FN6O4S — CID 59471725

About 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol

1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol (PubChem CID 59471725) has the molecular formula C26H29FN6O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol
• PubChem CID: 59471725
• Molecular Formula: C26H29FN6O4S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.20
• IUPAC Name: 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(C)(C)O)cc4F)o3)n2)cc1
• InChI: InChI=1S/C26H29FN6O4S/c1-15(2)38(35,36)18-8-6-17(7-9-18)21-13-30-23(28)22(31-21)25-33-32-24(37-25)19-10-5-16(11-20(19)27)12-29-14-26(3,4)34/h5-11,13,15,29,34H,12,14H2,1-4H3,(H2,28,30)
• InChIKey: KOZZGHNFAUHXPY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 157.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol (CID 59471725) is 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(C)(C)O)cc4F)o3)n2)cc1.

What is the InChIKey of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol?

The InChIKey is KOZZGHNFAUHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-15(2)38(35,36)18-8-6-17(7-9-18)21-13-30-23(28)22(31-21)25-33-32-24(37-25)19-10-5-16(11-20(19)27)12-29-14-26(3,4)34/h5-11,13,15,29,34H,12,14H2,1-4H3,(H2,28,30).

What are the key properties of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol?

1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol has a molecular weight of 540.62 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 59471725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).