(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol

C20H25F3N2O6 — CID 71451518

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O6/c1-9(2)14-11(7-10-5-3-4-6-12(10)20(21,22)23)18(25-24-14)31-19-17(29)16(28)15(27)13(8-26)30-19/h3-6,9,13,15-17,19,26-29H,7-8H2,1-2H3,(H,24,25)/t13-,15-,16+,17-,19+/m1/s1
InChIKeyVESIRPJRGWDPGB-YRHQEJDOSA-N
MW446.42 g/mol
LogP1.32
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 71451518) has the molecular formula C20H25F3N2O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID71451518
Molecular FormulaC20H25F3N2O6
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O6/c1-9(2)14-11(7-10-5-3-4-6-12(10)20(21,22)23)18(25-24-14)31-19-17(29)16(28)15(27)13(8-26)30-19/h3-6,9,13,15-17,19,26-29H,7-8H2,1-2H3,(H,24,25)/t13-,15-,16+,17-,19+/m1/s1
InChIKeyVESIRPJRGWDPGB-YRHQEJDOSA-N
XLogP1.32
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[(2-phenylmethoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 91202545
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[[2-(oxan-4-yloxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 21097840
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
CID 163562835
(3R,4S,5S,6R)-2-[[4-[[2-[(3-fluorophenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91551061
(2S,3R,4S,5R,6R)-2-[[4-[[4-[3-(1,3-dihydroxypropan-2-ylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098777
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[[4-[3-(3-hydroxypropylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 151326799
benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide
CID 68538969
(2R,3R,4S,5S,6R)-2-[[4-[(4-ethynylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 87327776
2-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylcarbamoylamino]propanamide
CID 68943170
(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
CID 11757891
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (CID 71451518) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C(F)(F)F.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is VESIRPJRGWDPGB-YRHQEJDOSA-N. The full InChI is InChI=1S/C20H25F3N2O6/c1-9(2)14-11(7-10-5-3-4-6-12(10)20(21,22)23)18(25-24-14)31-19-17(29)16(28)15(27)13(8-26)30-19/h3-6,9,13,15-17,19,26-29H,7-8H2,1-2H3,(H,24,25)/t13-,15-,16+,17-,19+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 446.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 71451518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).