4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid

C17H16F3N3O4S — CID 171558023

IUPAC4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2SC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1
InChIKeyWPDPHYAYNZFBKL-OADPDTJPSA-N
MW415.39 g/mol
LogP2.18
Rot. Bonds4

About 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid

4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid (PubChem CID 171558023) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid
PubChem CID171558023
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2SC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1
InChIKeyWPDPHYAYNZFBKL-OADPDTJPSA-N
XLogP2.18
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
CID 171556560
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 171556799
4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid
CID 171556806
4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid
CID 171556971
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid
CID 171557021
4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
CID 171557157
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
CID 171557311
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
CID 171557513

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid (CID 171558023) is 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2SC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid?
The InChIKey is WPDPHYAYNZFBKL-OADPDTJPSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid?
4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid has a molecular weight of 415.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]thian-2-yl]benzoic acid is sourced from PubChem (CID 171558023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).