5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid

C17H16F3N3O7 — CID 171557998

IUPAC5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(23-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-21-8(4-22-13)16(26)27/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1
InChIKeyMLUKKDYDRVHPEZ-KTJYFRGRSA-N
MW431.32 g/mol
LogP0.54
Rot. Bonds6

About 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid

5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid (PubChem CID 171557998) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
PubChem CID171557998
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(23-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-21-8(4-22-13)16(26)27/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1
InChIKeyMLUKKDYDRVHPEZ-KTJYFRGRSA-N
XLogP0.54
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(Pyridin-2-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 68797946
5-(2-Methoxyethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 68798403
5-(Pyrazin-2-ylmethoxy)-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 68798509
tert-butyl 5-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]pyrazine-2-carboxylate
CID 171557239
(2R,3R,4S,5S)-2-(pyridin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557341
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557382
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazine
CID 171557387
(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557783
5-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171558265
(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558337
(2R,3R,4S,5S)-2-(pyridin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558342
2-(Pyrazin-2-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558546

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid (CID 171557998) is 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid is O=C(O)c1cnc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1.
What is the InChIKey of 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
The InChIKey is MLUKKDYDRVHPEZ-KTJYFRGRSA-N. The full InChI is InChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(23-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-21-8(4-22-13)16(26)27/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1.
What are the key properties of 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid?
5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid has a molecular weight of 431.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 171557998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).