[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C34H28F3N5O7S — CID 86275882

About [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 86275882) has the molecular formula C34H28F3N5O7S and a molecular weight of 707.69 g/mol. Its IUPAC name is [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• PubChem CID: 86275882
• Molecular Formula: C34H28F3N5O7S
• Molecular Weight: 707.69 g/mol
• Exact Mass: 707.17
• IUPAC Name: [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• SMILES: Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-c2cc(C(C)(C)c3nnco3)nn2C)o1
• InChI: InChI=1S/C34H28F3N5O7S/c1-17-39-30(19-7-9-26-27(12-19)49-34(36,37)48-26)31(47-17)22-10-18(20-11-24(35)23(15-43)28(13-20)50(5,44)45)6-8-21(22)25-14-29(41-42(25)4)33(2,3)32-40-38-16-46-32/h6-14,16,43H,15H2,1-5H3
• InChIKey: QSRJPRJYQQYJSU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 155.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The IUPAC name of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 86275882) is [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

What is the SMILES notation for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The canonical SMILES for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-c2cc(C(C)(C)c3nnco3)nn2C)o1.

What is the InChIKey of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

The InChIKey is QSRJPRJYQQYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O7S/c1-17-39-30(19-7-9-26-27(12-19)49-34(36,37)48-26)31(47-17)22-10-18(20-11-24(35)23(15-43)28(13-20)50(5,44)45)6-8-21(22)25-14-29(41-42(25)4)33(2,3)32-40-38-16-46-32/h6-14,16,43H,15H2,1-5H3.

What are the key properties of [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?

[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 707.69 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 86275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).