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

C25H25FN6O4S — CID 141472952

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

3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 141472952) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
• PubChem CID: 141472952
• Molecular Formula: C25H25FN6O4S
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
• SMILES: CC1OC1NCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)c(F)c1
• InChI: InChI=1S/C25H25FN6O4S/c1-13(2)37(33,34)17-7-5-16(6-8-17)20-12-28-22(27)21(30-20)25-32-31-24(36-25)18-9-4-15(10-19(18)26)11-29-23-14(3)35-23/h4-10,12-14,23,29H,11H2,1-3H3,(H2,27,28)
• InChIKey: LXWYSFVOSFSNOM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 149.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 141472952) is 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

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

The canonical SMILES for 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC1OC1NCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)c(F)c1.

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

The InChIKey is LXWYSFVOSFSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-13(2)37(33,34)17-7-5-16(6-8-17)20-12-28-22(27)21(30-20)25-32-31-24(36-25)18-9-4-15(10-19(18)26)11-29-23-14(3)35-23/h4-10,12-14,23,29H,11H2,1-3H3,(H2,27,28).

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

3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 524.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 141472952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).