(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C22H27FN2O6 — CID 87328169

IUPAC(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1F
InChIInChI=1S/C22H27FN2O6/c1-5-14-7-6-13(9-16(14)23)8-15-12(4)25(11(2)3)24-21(15)31-22-20(29)19(28)18(27)17(10-26)30-22/h1,6-7,9,11,17-20,22,26-29H,8,10H2,2-4H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyREXFNNZEMRSIGW-OUUKCGNVSA-N
MW434.46 g/mol
LogP0.66
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 87328169) has the molecular formula C22H27FN2O6 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID87328169
Molecular FormulaC22H27FN2O6
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1F
InChIInChI=1S/C22H27FN2O6/c1-5-14-7-6-13(9-16(14)23)8-15-12(4)25(11(2)3)24-21(15)31-22-20(29)19(28)18(27)17(10-26)30-22/h1,6-7,9,11,17-20,22,26-29H,8,10H2,2-4H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyREXFNNZEMRSIGW-OUUKCGNVSA-N
XLogP0.66
TPSA117.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 87328169) is (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C#Cc1ccc(Cc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1F.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is REXFNNZEMRSIGW-OUUKCGNVSA-N. The full InChI is InChI=1S/C22H27FN2O6/c1-5-14-7-6-13(9-16(14)23)8-15-12(4)25(11(2)3)24-21(15)31-22-20(29)19(28)18(27)17(10-26)30-22/h1,6-7,9,11,17-20,22,26-29H,8,10H2,2-4H3/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.46 g/mol, XLogP of 0.66, 6 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-[4-[(4-ethynyl-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 87328169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).