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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone

C35H29F5N4O8S — CID 86275991

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone (PubChem CID 86275991) has the molecular formula C35H29F5N4O8S and a molecular weight of 760.69 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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone.

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone
• PubChem CID: 86275991
• Molecular Formula: C35H29F5N4O8S
• Molecular Weight: 760.69 g/mol
• Exact Mass: 760.16
• 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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone
• SMILES: Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-c2cc(C(F)(F)C(=O)N3CCOCC3)nn2C)o1
• InChI: InChI=1S/C35H29F5N4O8S/c1-18-41-31(20-5-7-27-28(14-20)52-35(39,40)51-27)32(50-18)23-12-19(21-13-25(36)24(17-45)29(15-21)53(3,47)48)4-6-22(23)26-16-30(42-43(26)2)34(37,38)33(46)44-8-10-49-11-9-44/h4-7,12-16,45H,8-11,17H2,1-3H3
• InChIKey: ONQNHCSMLRVJBZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 146.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone?

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone (CID 86275991) 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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone.

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone?

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone is Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-c2cc(C(F)(F)C(=O)N3CCOCC3)nn2C)o1.

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone?

The InChIKey is ONQNHCSMLRVJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F5N4O8S/c1-18-41-31(20-5-7-27-28(14-20)52-35(39,40)51-27)32(50-18)23-12-19(21-13-25(36)24(17-45)29(15-21)53(3,47)48)4-6-22(23)26-16-30(42-43(26)2)34(37,38)33(46)44-8-10-49-11-9-44/h4-7,12-16,45H,8-11,17H2,1-3H3.

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone?

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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone has a molecular weight of 760.69 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone is sourced from PubChem (CID 86275991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).