(2R,3R,4S,5S,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 58696070

IUPAC(2R,3R,4S,5S,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
SMILESCCc1ccc(Cc2c(O[C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CF)CF)c2C(F)(F)F)cc1
InChIInChI=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
InChIKeyDRWFIZPBYQJHDU-ZIKOTGLESA-N
MW526.52 g/mol
LogP2.43
Rot. Bonds9

About (2R,3R,4S,5S,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

(2R,3R,4S,5S,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 58696070) has the molecular formula C22H27F5N2O5S and a molecular weight of 526.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,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(2R,3R,4S,5S,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 CID58696070
Molecular FormulaC22H27F5N2O5S
Molecular Weight526.52 g/mol
Exact Mass526.16
IUPAC Name(2R,3R,4S,5S,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
SMILESCCc1ccc(Cc2c(O[C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CF)CF)c2C(F)(F)F)cc1
InChIInChI=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
InChIKeyDRWFIZPBYQJHDU-ZIKOTGLESA-N
XLogP2.43
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,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 (2R,3R,4S,5S,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 58696070) is (2R,3R,4S,5S,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 (2R,3R,4S,5S,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 (2R,3R,4S,5S,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(O[C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(CF)CF)c2C(F)(F)F)cc1.
What is the InChIKey of (2R,3R,4S,5S,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-ZIKOTGLESA-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 (2R,3R,4S,5S,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?
(2R,3R,4S,5S,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 (2R,3R,4S,5S,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 58696070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).