2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C19H25F3N6O4 — CID 171558061

IUPAC2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OC1CCOC(COc2cnc(C3CCNC3)cn2)C1O
InChIInChI=1S/C14H21N3O4.C5H4F3N3/c18-11-2-4-20-12(14(11)19)8-21-13-7-16-10(6-17-13)9-1-3-15-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h6-7,9,11-12,14-15,18-19H,1-5,8H2;1-2H,(H2,9,11)
InChIKeyCKSJCBXXRHKGHW-UHFFFAOYSA-N
MW458.44 g/mol
LogP0.52
Rot. Bonds4

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

2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558061) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558061
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OC1CCOC(COc2cnc(C3CCNC3)cn2)C1O
InChIInChI=1S/C14H21N3O4.C5H4F3N3/c18-11-2-4-20-12(14(11)19)8-21-13-7-16-10(6-17-13)9-1-3-15-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h6-7,9,11-12,14-15,18-19H,1-5,8H2;1-2H,(H2,9,11)
InChIKeyCKSJCBXXRHKGHW-UHFFFAOYSA-N
XLogP0.52
TPSA148.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(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
2-[(5-Pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol
CID 171558062

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 171558061) is 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.OC1CCOC(COc2cnc(C3CCNC3)cn2)C1O.
What is the InChIKey of 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CKSJCBXXRHKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.C5H4F3N3/c18-11-2-4-20-12(14(11)19)8-21-13-7-16-10(6-17-13)9-1-3-15-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h6-7,9,11-12,14-15,18-19H,1-5,8H2;1-2H,(H2,9,11).
What are the key properties of 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 458.44 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).