5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid

C16H16F3N5O4 — CID 177015722

IUPAC5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@@H]2CC[C@@H](Nc3cncc(C(F)(F)F)n3)CO2)cn1
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)12-4-20-5-13(24-12)23-9-1-2-10(27-7-9)8-28-14-6-21-11(3-22-14)15(25)26/h3-6,9-10H,1-2,7-8H2,(H,23,24)(H,25,26)/t9-,10+/m1/s1
InChIKeyGOQWDAIGFDYQGN-ZJUUUORDSA-N
MW399.33 g/mol
LogP2.02
Rot. Bonds6

About 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid

5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid (PubChem CID 177015722) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
PubChem CID177015722
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@@H]2CC[C@@H](Nc3cncc(C(F)(F)F)n3)CO2)cn1
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)12-4-20-5-13(24-12)23-9-1-2-10(27-7-9)8-28-14-6-21-11(3-22-14)15(25)26/h3-6,9-10H,1-2,7-8H2,(H,23,24)(H,25,26)/t9-,10+/m1/s1
InChIKeyGOQWDAIGFDYQGN-ZJUUUORDSA-N
XLogP2.02
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

5-Cyclohexylamino-6-(2,2,2-trifluoro-ethoxy)-pyrazine-2-carboxylic acid
CID 68567970
5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
CID 171556584
Methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
CID 171556674
methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 171556708
methyl 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]pyrazine-2-carboxylate
CID 171556909
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
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
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]pyrazine-2-carboxylic acid
CID 171557642
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxamide
CID 176306941
ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 176953310
5-[[(2R,3R,5R)-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015289

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid (CID 177015722) is 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid is O=C(O)c1cnc(OC[C@@H]2CC[C@@H](Nc3cncc(C(F)(F)F)n3)CO2)cn1.
What is the InChIKey of 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The InChIKey is GOQWDAIGFDYQGN-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c17-16(18,19)12-4-20-5-13(24-12)23-9-1-2-10(27-7-9)8-28-14-6-21-11(3-22-14)15(25)26/h3-6,9-10H,1-2,7-8H2,(H,23,24)(H,25,26)/t9-,10+/m1/s1.
What are the key properties of 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid has a molecular weight of 399.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 177015722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).