(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol

C15H16F3N3O4S — CID 66650841

IUPAC(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1[nH]nc(C(F)(F)F)c1-c1cncc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H16F3N3O4S/c1-6-10(13(21-20-6)15(16,17)18)7-2-8(4-19-3-7)25-14-12(24)11(23)9(22)5-26-14/h2-4,9,11-12,14,22-24H,5H2,1H3,(H,20,21)/t9-,11+,12-,14-/m1/s1
InChIKeyRCUOVQJMYZRDBJ-RFVSLCSESA-N
MW391.37 g/mol
LogP1.33
Rot. Bonds3

About (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol

(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 66650841) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID66650841
Molecular FormulaC15H16F3N3O4S
Molecular Weight391.37 g/mol
Exact Mass391.08
IUPAC Name(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol
SMILESCc1[nH]nc(C(F)(F)F)c1-c1cncc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C15H16F3N3O4S/c1-6-10(13(21-20-6)15(16,17)18)7-2-8(4-19-3-7)25-14-12(24)11(23)9(22)5-26-14/h2-4,9,11-12,14,22-24H,5H2,1H3,(H,20,21)/t9-,11+,12-,14-/m1/s1
InChIKeyRCUOVQJMYZRDBJ-RFVSLCSESA-N
XLogP1.33
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 66650841) is (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol is Cc1[nH]nc(C(F)(F)F)c1-c1cncc(O[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol?
The InChIKey is RCUOVQJMYZRDBJ-RFVSLCSESA-N. The full InChI is InChI=1S/C15H16F3N3O4S/c1-6-10(13(21-20-6)15(16,17)18)7-2-8(4-19-3-7)25-14-12(24)11(23)9(22)5-26-14/h2-4,9,11-12,14,22-24H,5H2,1H3,(H,20,21)/t9-,11+,12-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol has a molecular weight of 391.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 66650841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).