2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid

C31H22F5N3O6S — CID 135267829

About 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid

2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid (PubChem CID 135267829) has the molecular formula C31H22F5N3O6S and a molecular weight of 659.59 g/mol. Its IUPAC name is 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
• PubChem CID: 135267829
• Molecular Formula: C31H22F5N3O6S
• Molecular Weight: 659.59 g/mol
• Exact Mass: 659.11
• IUPAC Name: 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
• SMILES: CSc1cc(-c2ccc(-c3cc(C(F)(F)C(=O)O)nn3C)c(-c3oc(C)nc3-c3ccc4c(c3)OC(F)(F)O4)c2)cc(F)c1CO
• InChI: InChI=1S/C31H22F5N3O6S/c1-14-37-27(16-5-7-23-24(10-16)45-31(35,36)44-23)28(43-14)19-8-15(17-9-21(32)20(13-40)25(11-17)46-3)4-6-18(19)22-12-26(38-39(22)2)30(33,34)29(41)42/h4-12,40H,13H2,1-3H3,(H,41,42)
• InChIKey: XBOKRUIVVMJZMH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.59
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid (CID 135267829) is 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid is CSc1cc(-c2ccc(-c3cc(C(F)(F)C(=O)O)nn3C)c(-c3oc(C)nc3-c3ccc4c(c3)OC(F)(F)O4)c2)cc(F)c1CO.

What is the InChIKey of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

The InChIKey is XBOKRUIVVMJZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F5N3O6S/c1-14-37-27(16-5-7-23-24(10-16)45-31(35,36)44-23)28(43-14)19-8-15(17-9-21(32)20(13-40)25(11-17)46-3)4-6-18(19)22-12-26(38-39(22)2)30(33,34)29(41)42/h4-12,40H,13H2,1-3H3,(H,41,42).

What are the key properties of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid?

2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid has a molecular weight of 659.59 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 135267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).