7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione

C13H11F4N3O4S — CID 122543411

IUPAC7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESOC[C@H]1O[C@@H](c2cc3nc(F)c(C(F)(F)F)nc3[nH]c2=S)C(O)[C@H]1O
InChIInChI=1S/C13H11F4N3O4S/c14-10-9(13(15,16)17)19-11-4(18-10)1-3(12(25)20-11)8-7(23)6(22)5(2-21)24-8/h1,5-8,21-23H,2H2,(H,19,20,25)/t5-,6+,7?,8+/m1/s1
InChIKeyJHKCLOQFHWQMGV-CLTDUVIFSA-N
MW381.31 g/mol
LogP1.00
Rot. Bonds2

About 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione

7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione (PubChem CID 122543411) has the molecular formula C13H11F4N3O4S and a molecular weight of 381.31 g/mol. Its IUPAC name is 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione.

Molecular Properties

Compound Name7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
PubChem CID122543411
Molecular FormulaC13H11F4N3O4S
Molecular Weight381.31 g/mol
Exact Mass381.04
IUPAC Name7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESOC[C@H]1O[C@@H](c2cc3nc(F)c(C(F)(F)F)nc3[nH]c2=S)C(O)[C@H]1O
InChIInChI=1S/C13H11F4N3O4S/c14-10-9(13(15,16)17)19-11-4(18-10)1-3(12(25)20-11)8-7(23)6(22)5(2-21)24-8/h1,5-8,21-23H,2H2,(H,19,20,25)/t5-,6+,7?,8+/m1/s1
InChIKeyJHKCLOQFHWQMGV-CLTDUVIFSA-N
XLogP1.00
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The IUPAC name of 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione (CID 122543411) is 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione.
What is the SMILES notation for 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The canonical SMILES for 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione is OC[C@H]1O[C@@H](c2cc3nc(F)c(C(F)(F)F)nc3[nH]c2=S)C(O)[C@H]1O.
What is the InChIKey of 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The InChIKey is JHKCLOQFHWQMGV-CLTDUVIFSA-N. The full InChI is InChI=1S/C13H11F4N3O4S/c14-10-9(13(15,16)17)19-11-4(18-10)1-3(12(25)20-11)8-7(23)6(22)5(2-21)24-8/h1,5-8,21-23H,2H2,(H,19,20,25)/t5-,6+,7?,8+/m1/s1.
What are the key properties of 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione has a molecular weight of 381.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione is sourced from PubChem (CID 122543411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).