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

C31H23F2N3O6 — CID 90299116

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

4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 90299116) has the molecular formula C31H23F2N3O6 and a molecular weight of 571.54 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 90299116
• Molecular Formula: C31H23F2N3O6
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.16
• IUPAC Name: 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3cc(F)c(Oc4ccncc4C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H23F2N3O6/c1-17-27(35-31(39)40-18(2)19-6-4-3-5-7-19)28(42-36-17)21-10-8-20(9-11-21)22-14-24(32)29(25(33)15-22)41-26-12-13-34-16-23(26)30(37)38/h3-16,18H,1-2H3,(H,35,39)(H,37,38)/t18-/m1/s1
• InChIKey: KLRGMSHVCQAVAK-GOSISDBHSA-N
• XLogP: 7.79
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid (CID 90299116) is 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid is Cc1noc(-c2ccc(-c3cc(F)c(Oc4ccncc4C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

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

The InChIKey is KLRGMSHVCQAVAK-GOSISDBHSA-N. The full InChI is InChI=1S/C31H23F2N3O6/c1-17-27(35-31(39)40-18(2)19-6-4-3-5-7-19)28(42-36-17)21-10-8-20(9-11-21)22-14-24(32)29(25(33)15-22)41-26-12-13-34-16-23(26)30(37)38/h3-16,18H,1-2H3,(H,35,39)(H,37,38)/t18-/m1/s1.

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

4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 571.54 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 90299116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).