(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C20H23F6N7O4 — CID 171558311

IUPAC(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(N2CCNC(C(F)(F)F)C2)cn1
InChIInChI=1S/C20H23F6N7O4/c21-19(22,23)12-3-27-4-14(32-12)31-10-8-36-11(18(35)17(10)34)9-37-16-6-29-15(5-30-16)33-2-1-28-13(7-33)20(24,25)26/h3-6,10-11,13,17-18,28,34-35H,1-2,7-9H2,(H,31,32)/t10-,11+,13?,17+,18-/m0/s1
InChIKeyKZHCEULGSJIXNV-JPAWRJKISA-N
MW539.44 g/mol
LogP0.61
Rot. Bonds6

About (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558311) has the molecular formula C20H23F6N7O4 and a molecular weight of 539.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558311
Molecular FormulaC20H23F6N7O4
Molecular Weight539.44 g/mol
Exact Mass539.17
IUPAC Name(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(N2CCNC(C(F)(F)F)C2)cn1
InChIInChI=1S/C20H23F6N7O4/c21-19(22,23)12-3-27-4-14(32-12)31-10-8-36-11(18(35)17(10)34)9-37-16-6-29-15(5-30-16)33-2-1-28-13(7-33)20(24,25)26/h3-6,10-11,13,17-18,28,34-35H,1-2,7-9H2,(H,31,32)/t10-,11+,13?,17+,18-/m0/s1
InChIKeyKZHCEULGSJIXNV-JPAWRJKISA-N
XLogP0.61
TPSA137.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754
(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221991
(2R,3R,4R,5S)-2-[(pyrazin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222181
(2R,3R,4R,5S)-2-(2-hydroxyethoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171400104
(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556631
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrazin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556835
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171557106
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557212
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557217
(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557429

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558311) is (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(N2CCNC(C(F)(F)F)C2)cn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is KZHCEULGSJIXNV-JPAWRJKISA-N. The full InChI is InChI=1S/C20H23F6N7O4/c21-19(22,23)12-3-27-4-14(32-12)31-10-8-36-11(18(35)17(10)34)9-37-16-6-29-15(5-30-16)33-2-1-28-13(7-33)20(24,25)26/h3-6,10-11,13,17-18,28,34-35H,1-2,7-9H2,(H,31,32)/t10-,11+,13?,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 539.44 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[5-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).