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

C15H16F3N3O4S — CID 66650842

IUPAC(2S,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-LEKOTGGOSA-N
MW391.37 g/mol
LogP1.33
Rot. Bonds3

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

(2S,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol (PubChem CID 66650842) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is (2S,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(2S,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol
PubChem CID66650842
Molecular FormulaC15H16F3N3O4S
Molecular Weight391.37 g/mol
Exact Mass391.08
IUPAC Name(2S,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-LEKOTGGOSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,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 (2S,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol (CID 66650842) is (2S,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 (2S,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 (2S,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 (2S,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-LEKOTGGOSA-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 (2S,3R,4S,5S)-2-[[5-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-pyridinyl]oxy]thiane-3,4,5-triol?
(2S,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 (2S,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 66650842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).