(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol

C12H16F3N3O3 — CID 171558245

IUPAC(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol
SMILESNC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)9-3-6(1-2-17-9)18-7-5-21-8(4-16)11(20)10(7)19/h1-3,7-8,10-11,19-20H,4-5,16H2,(H,17,18)/t7-,8+,10+,11-/m0/s1
InChIKeyXKEKEPCROMHRDM-URPMGSGRSA-N
MW307.27 g/mol
LogP-0.04
Rot. Bonds3

About (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol (PubChem CID 171558245) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol
PubChem CID171558245
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol
SMILESNC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)9-3-6(1-2-17-9)18-7-5-21-8(4-16)11(20)10(7)19/h1-3,7-8,10-11,19-20H,4-5,16H2,(H,17,18)/t7-,8+,10+,11-/m0/s1
InChIKeyXKEKEPCROMHRDM-URPMGSGRSA-N
XLogP-0.04
TPSA100.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
CID 28962298
[4-(3-Propan-2-yloxypropylamino)-2-pyridinyl]methanol
CID 126840335
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)pyridin-4-yl]amino]ethanol
CID 136588817
(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol
CID 135132840
1-[[(3S)-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038932
1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039177
1-[[(3S)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039223
(3S,5R)-1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039337
1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039339
(3S,5R)-1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039340
(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol;hydrochloride
CID 160834768
(3S,4R)-3-methoxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxan-4-amine
CID 163382898

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol (CID 171558245) is (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol is NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is XKEKEPCROMHRDM-URPMGSGRSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)9-3-6(1-2-17-9)18-7-5-21-8(4-16)11(20)10(7)19/h1-3,7-8,10-11,19-20H,4-5,16H2,(H,17,18)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 307.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(aminomethyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).