3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid

C30H22F2N4O6 — CID 90299033

About 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid

3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 90299033) has the molecular formula C30H22F2N4O6 and a molecular weight of 572.52 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid
• PubChem CID: 90299033
• Molecular Formula: C30H22F2N4O6
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.15
• IUPAC Name: 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3cc(F)c(Oc4nccnc4C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H22F2N4O6/c1-16-24(35-30(39)40-17(2)18-6-4-3-5-7-18)26(42-36-16)20-10-8-19(9-11-20)21-14-22(31)27(23(32)15-21)41-28-25(29(37)38)33-12-13-34-28/h3-15,17H,1-2H3,(H,35,39)(H,37,38)/t17-/m1/s1
• InChIKey: SYQLMEKXZVDAOF-QGZVFWFLSA-N
• XLogP: 7.19
• TPSA: 136.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid?

The IUPAC name of 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid (CID 90299033) is 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid is Cc1noc(-c2ccc(-c3cc(F)c(Oc4nccnc4C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid?

The InChIKey is SYQLMEKXZVDAOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H22F2N4O6/c1-16-24(35-30(39)40-17(2)18-6-4-3-5-7-18)26(42-36-16)20-10-8-19(9-11-20)21-14-22(31)27(23(32)15-21)41-28-25(29(37)38)33-12-13-34-28/h3-15,17H,1-2H3,(H,35,39)(H,37,38)/t17-/m1/s1.

What are the key properties of 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid?

3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 572.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 90299033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).