(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C21H28F2N2O8 — CID 86648925

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOc1ccc(Cc2c(O[C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1F
InChIInChI=1S/C21H28F2N2O8/c1-9(2)25-10(3)12(7-11-5-6-13(31-4)16(23)15(11)22)20(24-25)33-21(30)19(29)18(28)17(27)14(8-26)32-21/h5-6,9,14,17-19,26-30H,7-8H2,1-4H3/t14-,17-,18+,19-,21+/m1/s1
InChIKeyYDZPXLPSWNLHKT-VPRICQMDSA-N
MW474.46 g/mol
LogP0.15
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 86648925) has the molecular formula C21H28F2N2O8 and a molecular weight of 474.46 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID86648925
Molecular FormulaC21H28F2N2O8
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOc1ccc(Cc2c(O[C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1F
InChIInChI=1S/C21H28F2N2O8/c1-9(2)25-10(3)12(7-11-5-6-13(31-4)16(23)15(11)22)20(24-25)33-21(30)19(29)18(28)17(27)14(8-26)32-21/h5-6,9,14,17-19,26-30H,7-8H2,1-4H3/t14-,17-,18+,19-,21+/m1/s1
InChIKeyYDZPXLPSWNLHKT-VPRICQMDSA-N
XLogP0.15
TPSA146.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 86648925) is (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is COc1ccc(Cc2c(O[C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1F.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is YDZPXLPSWNLHKT-VPRICQMDSA-N. The full InChI is InChI=1S/C21H28F2N2O8/c1-9(2)25-10(3)12(7-11-5-6-13(31-4)16(23)15(11)22)20(24-25)33-21(30)19(29)18(28)17(27)14(8-26)32-21/h5-6,9,14,17-19,26-30H,7-8H2,1-4H3/t14-,17-,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 474.46 g/mol, XLogP of 0.15, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 86648925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).