(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol

C24H24ClFN2O4 — CID 52941464

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccc(F)cc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24ClFN2O4/c1-2-19-20(29)21(30)22(31)23(32-19)15-5-8-18(25)16(10-15)9-13-11-27-24(28-12-13)14-3-6-17(26)7-4-14/h3-8,10-12,19-23,29-31H,2,9H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyCXXDZXCVFLXYBC-ZQGJOIPISA-N
MW458.92 g/mol
LogP3.46
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol (PubChem CID 52941464) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
PubChem CID52941464
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccc(F)cc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24ClFN2O4/c1-2-19-20(29)21(30)22(31)23(32-19)15-5-8-18(25)16(10-15)9-13-11-27-24(28-12-13)14-3-6-17(26)7-4-14/h3-8,10-12,19-23,29-31H,2,9H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyCXXDZXCVFLXYBC-ZQGJOIPISA-N
XLogP3.46
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52949970
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70857330
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
dipotassium;5-[5-[[2-chloro-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine;(3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;iodomethane;iodide
CID 159123266
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol (CID 52941464) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccc(F)cc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The InChIKey is CXXDZXCVFLXYBC-ZQGJOIPISA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-2-19-20(29)21(30)22(31)23(32-19)15-5-8-18(25)16(10-15)9-13-11-27-24(28-12-13)14-3-6-17(26)7-4-14/h3-8,10-12,19-23,29-31H,2,9H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol has a molecular weight of 458.92 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 52941464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).