(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C16H17F3N4O4 — CID 171558102

IUPAC(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(23-11)22-9-7-26-10(14(25)13(9)24)8-27-15-20-5-2-6-21-15/h1-6,9-10,13-14,24-25H,7-8H2,(H,22,23)/t9-,10+,13+,14-/m0/s1
InChIKeyUMYPOWCVCDGHRH-PJQZNRQZSA-N
MW386.33 g/mol
LogP0.87
Rot. Bonds5

About (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 171558102) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID171558102
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(23-11)22-9-7-26-10(14(25)13(9)24)8-27-15-20-5-2-6-21-15/h1-6,9-10,13-14,24-25H,7-8H2,(H,22,23)/t9-,10+,13+,14-/m0/s1
InChIKeyUMYPOWCVCDGHRH-PJQZNRQZSA-N
XLogP0.87
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28962058
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 165180199
(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180248
(2R,3R,4R,5S)-5-[(3,5-difluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975282
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28962070
1-(Oxolan-2-yl)-2-[4-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 71855256
[5-Methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]methanol
CID 75427790
2-[[2-[6-(Trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 117816541
2-[(2R)-1-methoxyhexan-2-yl]oxy-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 118889050
4-[[5-(Trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 124118470
4-[[2-[2-(Difluoromethoxy)ethylamino]-5-pyridin-2-ylpyrimidin-4-yl]iminomethyl]cyclohexan-1-ol
CID 137398616

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 171558102) is (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1COc1ncccn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is UMYPOWCVCDGHRH-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)11-3-1-4-12(23-11)22-9-7-26-10(14(25)13(9)24)8-27-15-20-5-2-6-21-15/h1-6,9-10,13-14,24-25H,7-8H2,(H,22,23)/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 386.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).