2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid

C26H22F3N3O5S — CID 171557623

IUPAC2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)cc2c1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)20-10-30-11-21(31-20)32-22-23(34)18(33)12-37-24(22)14-3-1-2-13(6-14)7-17-9-16-8-15(25(35)36)4-5-19(16)38-17/h1-6,8-11,18,22-24,33-34H,7,12H2,(H,31,32)(H,35,36)/t18-,22+,23-,24+/m0/s1
InChIKeyRXJKBESPVFDPBH-UFONIEFXSA-N
MW545.54 g/mol
LogP4.27
Rot. Bonds6

About 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid

2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid (PubChem CID 171557623) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid
PubChem CID171557623
Molecular FormulaC26H22F3N3O5S
Molecular Weight545.54 g/mol
Exact Mass545.12
IUPAC Name2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)cc2c1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)20-10-30-11-21(31-20)32-22-23(34)18(33)12-37-24(22)14-3-1-2-13(6-14)7-17-9-16-8-15(25(35)36)4-5-19(16)38-17/h1-6,8-11,18,22-24,33-34H,7,12H2,(H,31,32)(H,35,36)/t18-,22+,23-,24+/m0/s1
InChIKeyRXJKBESPVFDPBH-UFONIEFXSA-N
XLogP4.27
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid with MolForge

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Related Compounds

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-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
CID 171557513
1-[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]phenyl]butan-1-one
CID 171558083
4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]benzoic acid
CID 171558563
4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
CID 171558791
cyclopropyl-[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]phenyl]methanone
CID 178008186

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid (CID 171557623) is 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2sc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)cc2c1.
What is the InChIKey of 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid?
The InChIKey is RXJKBESPVFDPBH-UFONIEFXSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c27-26(28,29)20-10-30-11-21(31-20)32-22-23(34)18(33)12-37-24(22)14-3-1-2-13(6-14)7-17-9-16-8-15(25(35)36)4-5-19(16)38-17/h1-6,8-11,18,22-24,33-34H,7,12H2,(H,31,32)(H,35,36)/t18-,22+,23-,24+/m0/s1.
What are the key properties of 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid?
2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid has a molecular weight of 545.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 171557623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).