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

C19H23F3N6O4 — CID 171556631

IUPAC(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-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(C2CCNC2)cn1
InChIInChI=1S/C19H23F3N6O4/c20-19(21,22)14-5-24-6-15(28-14)27-12-8-31-13(18(30)17(12)29)9-32-16-7-25-11(4-26-16)10-1-2-23-3-10/h4-7,10,12-13,17-18,23,29-30H,1-3,8-9H2,(H,27,28)/t10?,12-,13+,17+,18-/m0/s1
InChIKeyVPDAYCFILGOFPI-MRHZBKRASA-N
MW456.43 g/mol
LogP0.34
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556631) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556631
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-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(C2CCNC2)cn1
InChIInChI=1S/C19H23F3N6O4/c20-19(21,22)14-5-24-6-15(28-14)27-12-8-31-13(18(30)17(12)29)9-32-16-7-25-11(4-26-16)10-1-2-23-3-10/h4-7,10,12-13,17-18,23,29-30H,1-3,8-9H2,(H,27,28)/t10?,12-,13+,17+,18-/m0/s1
InChIKeyVPDAYCFILGOFPI-MRHZBKRASA-N
XLogP0.34
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyrazin-2-amine
CID 171556630
tert-butyl 3-[5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazin-2-yl]pyrrolidine-1-carboxylate
CID 171557075
(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-piperidin-4-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 171558029
2-[(5-Pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558061
(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
(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558348
(2R,3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558568
(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558683
(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 176953569
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622
CID 171558764
CID 171558764

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-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-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-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(C2CCNC2)cn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VPDAYCFILGOFPI-MRHZBKRASA-N. The full InChI is InChI=1S/C19H23F3N6O4/c20-19(21,22)14-5-24-6-15(28-14)27-12-8-31-13(18(30)17(12)29)9-32-16-7-25-11(4-26-16)10-1-2-23-3-10/h4-7,10,12-13,17-18,23,29-30H,1-3,8-9H2,(H,27,28)/t10?,12-,13+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 456.43 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).