(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H19F3N4O3 — CID 171557890

IUPAC(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESNCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N4O3/c18-17(19,20)12-6-22-7-13(23-12)24-14-15(26)11(25)8-27-16(14)10-3-1-9(5-21)2-4-10/h1-4,6-7,11,14-16,25-26H,5,8,21H2,(H,23,24)/t11-,14+,15-,16+/m0/s1
InChIKeyPTTFKLCJQNFDTO-BJKJVOPESA-N
MW384.36 g/mol
LogP1.23
Rot. Bonds4

About (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557890) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557890
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESNCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N4O3/c18-17(19,20)12-6-22-7-13(23-12)24-14-15(26)11(25)8-27-16(14)10-3-1-9(5-21)2-4-10/h1-4,6-7,11,14-16,25-26H,5,8,21H2,(H,23,24)/t11-,14+,15-,16+/m0/s1
InChIKeyPTTFKLCJQNFDTO-BJKJVOPESA-N
XLogP1.23
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

US9790230, Example 30
CID 129115605
US9790230, Example 22
CID 129115640
2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
CID 90320011
[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
CID 91292095
N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-3-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 156081877
N-[4-[(1R,3S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 156081921
(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol
CID 166975061
(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166975418
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
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221512
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167221667

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557890) is (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is NCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1.
What is the InChIKey of (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PTTFKLCJQNFDTO-BJKJVOPESA-N. The full InChI is InChI=1S/C17H19F3N4O3/c18-17(19,20)12-6-22-7-13(23-12)24-14-15(26)11(25)8-27-16(14)10-3-1-9(5-21)2-4-10/h1-4,6-7,11,14-16,25-26H,5,8,21H2,(H,23,24)/t11-,14+,15-,16+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 384.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).