5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C28H30FN5O4S — CID 46832268

About 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 46832268) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 46832268
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5CCOC5)cc4)no3)n2)cc1
• InChI: InChI=1S/C28H30FN5O4S/c1-18(10-12-29)39(35,36)23-8-6-21(7-9-23)25-16-32-28(30)27(33-25)26-14-24(34-38-26)20-4-2-19(3-5-20)15-31-22-11-13-37-17-22/h2-9,14,16,18,22,31H,10-13,15,17H2,1H3,(H2,30,32)/t18?,22-/m0/s1
• InChIKey: XJVHKHYDUNCHQC-YSYXNDDBSA-N
• XLogP: 4.45
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 46832268) is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5CCOC5)cc4)no3)n2)cc1.

What is the InChIKey of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is XJVHKHYDUNCHQC-YSYXNDDBSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18(10-12-29)39(35,36)23-8-6-21(7-9-23)25-16-32-28(30)27(33-25)26-14-24(34-38-26)20-4-2-19(3-5-20)15-31-22-11-13-37-17-22/h2-9,14,16,18,22,31H,10-13,15,17H2,1H3,(H2,30,32)/t18?,22-/m0/s1.

What are the key properties of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 551.64 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 46832268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).