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

C32H25F3N4O6S — CID 140743583

About [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 140743583) has the molecular formula C32H25F3N4O6S and a molecular weight of 650.64 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-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• PubChem CID: 140743583
• Molecular Formula: C32H25F3N4O6S
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.14
• IUPAC Name: [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
• SMILES: [C-]#[N+]C(C)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc3c(c2)OC(F)(F)O3)n(C)n1
• InChI: InChI=1S/C32H25F3N4O6S/c1-16(36-3)25-14-26(39(4)38-25)21-8-6-18(20-11-24(33)23(15-40)29(13-20)46(5,41)42)10-22(21)31-30(37-17(2)43-31)19-7-9-27-28(12-19)45-32(34,35)44-27/h6-14,16,40H,15H2,1-2,4-5H3
• InChIKey: IFPLNXKLZOHZFQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 121.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 140743583) is [4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is [C-]#[N+]C(C)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc3c(c2)OC(F)(F)O3)n(C)n1.

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

The InChIKey is IFPLNXKLZOHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O6S/c1-16(36-3)25-14-26(39(4)38-25)21-8-6-18(20-11-24(33)23(15-40)29(13-20)46(5,41)42)10-22(21)31-30(37-17(2)43-31)19-7-9-27-28(12-19)45-32(34,35)44-27/h6-14,16,40H,15H2,1-2,4-5H3.

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-[3-(1-isocyanoethyl)-1-methylpyrazol-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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 650.64 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 140743583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).