(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C17H15BrF4N2O5 — CID 171556577

IUPAC(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(Br)c(F)c1
InChIInChI=1S/C17H15BrF4N2O5/c18-9-2-1-8(3-10(9)19)27-6-11-15(25)16(26)12(7-28-11)29-14-5-23-4-13(24-14)17(20,21)22/h1-5,11-12,15-16,25-26H,6-7H2/t11-,12+,15+,16-/m1/s1
InChIKeyRKWOKBACOQKHRL-GUYJKWIASA-N
MW483.21 g/mol
LogP2.34
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171556577) has the molecular formula C17H15BrF4N2O5 and a molecular weight of 483.21 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171556577
Molecular FormulaC17H15BrF4N2O5
Molecular Weight483.21 g/mol
Exact Mass482.01
IUPAC Name(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(Br)c(F)c1
InChIInChI=1S/C17H15BrF4N2O5/c18-9-2-1-8(3-10(9)19)27-6-11-15(25)16(26)12(7-28-11)29-14-5-23-4-13(24-14)17(20,21)22/h1-5,11-12,15-16,25-26H,6-7H2/t11-,12+,15+,16-/m1/s1
InChIKeyRKWOKBACOQKHRL-GUYJKWIASA-N
XLogP2.34
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(2-Bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile
CID 68595182
2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171556604
(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556849
2-[(4-Bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
CID 171558070
3-(4-Bromo-3-fluorophenoxy)-2,5-dimethylpyrazine
CID 65417750
[6-(4-Bromo-3-fluorophenoxy)pyrazin-2-yl]methanol
CID 66465274
[6-(4-Bromo-2-fluorophenoxy)pyrazin-2-yl]methanol
CID 66468213
[6-(2-Bromo-4-fluorophenoxy)pyrazin-2-yl]methanol
CID 66468443
[6-(3-Bromo-5-fluorophenoxy)pyrazin-2-yl]methanol
CID 81325456
[6-(2-Bromo-5-fluorophenoxy)pyrazin-2-yl]methanol
CID 81526699
2-(4-Bromo-3-fluorophenoxy)-3-methylpyrazine
CID 83063727
[6-(3-Bromo-4-fluorophenoxy)pyrazin-2-yl]methanol
CID 83235148

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171556577) is (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(Br)c(F)c1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is RKWOKBACOQKHRL-GUYJKWIASA-N. The full InChI is InChI=1S/C17H15BrF4N2O5/c18-9-2-1-8(3-10(9)19)27-6-11-15(25)16(26)12(7-28-11)29-14-5-23-4-13(24-14)17(20,21)22/h1-5,11-12,15-16,25-26H,6-7H2/t11-,12+,15+,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 483.21 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171556577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).