(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol

C22H27F5N2O5S — CID 11168471

About (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol

(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 11168471) has the molecular formula C22H27F5N2O5S and a molecular weight of 526.52 g/mol. Its IUPAC name is (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

• Compound Name: (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
• PubChem CID: 11168471
• Molecular Formula: C22H27F5N2O5S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.16
• IUPAC Name: (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
• SMILES: CCc1ccc(Cc2c(OC3S[C@H](CO)C(O)C(O)C3O)nn(C(CF)CF)c2C(F)(F)F)cc1
• InChI: InChI=1S/C22H27F5N2O5S/c1-2-11-3-5-12(6-4-11)7-14-19(22(25,26)27)29(13(8-23)9-24)28-20(14)34-21-18(33)17(32)16(31)15(10-30)35-21/h3-6,13,15-18,21,30-33H,2,7-10H2,1H3/t15-,16?,17?,18?,21?/m1/s1
• InChIKey: DRWFIZPBYQJHDU-NEFAXPCMSA-N
• XLogP: 2.43
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?

The IUPAC name of (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol (CID 11168471) is (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol.

What is the SMILES notation for (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?

The canonical SMILES for (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is CCc1ccc(Cc2c(OC3S[C@H](CO)C(O)C(O)C3O)nn(C(CF)CF)c2C(F)(F)F)cc1.

What is the InChIKey of (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?

The InChIKey is DRWFIZPBYQJHDU-NEFAXPCMSA-N. The full InChI is InChI=1S/C22H27F5N2O5S/c1-2-11-3-5-12(6-4-11)7-14-19(22(25,26)27)29(13(8-23)9-24)28-20(14)34-21-18(33)17(32)16(31)15(10-30)35-21/h3-6,13,15-18,21,30-33H,2,7-10H2,1H3/t15-,16?,17?,18?,21?/m1/s1.

What are the key properties of (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol?

(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 526.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 11168471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).