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

C28H28FN5O5S — CID 46831993

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

3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 46831993) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 46831993
• Molecular Formula: C28H28FN5O5S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.18
• IUPAC Name: 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CCCO3)cc2F)no1
• InChI: InChI=1S/C28H28FN5O5S/c29-22-12-17(14-31-26-2-1-10-38-26)3-8-21(22)23-13-25(39-34-23)27-28(30)32-15-24(33-27)18-4-6-19(7-5-18)40(35,36)20-9-11-37-16-20/h3-8,12-13,15,20,26,31H,1-2,9-11,14,16H2,(H2,30,32)/t20?,26-/m0/s1
• InChIKey: DSSPWPPIEOYXGA-GHZUAHJPSA-N
• XLogP: 3.98
• TPSA: 142.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 46831993) is 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

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

The canonical SMILES for 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@@H]3CCCO3)cc2F)no1.

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

The InChIKey is DSSPWPPIEOYXGA-GHZUAHJPSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c29-22-12-17(14-31-26-2-1-10-38-26)3-8-21(22)23-13-25(39-34-23)27-28(30)32-15-24(33-27)18-4-6-19(7-5-18)40(35,36)20-9-11-37-16-20/h3-8,12-13,15,20,26,31H,1-2,9-11,14,16H2,(H2,30,32)/t20?,26-/m0/s1.

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

3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 565.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-fluoro-4-[[[(2S)-oxolan-2-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 46831993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).