(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C14H18F3N3O4 — CID 177015851

IUPAC(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)[C@@]12CO[C@@H](O1)C(Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-12(24-13)9(10(21)11(13)22)20-8-4-18-3-7(19-8)14(15,16)17/h3-4,6,9-12,21-22H,5H2,1-2H3,(H,19,20)/t9?,10-,11-,12+,13-/m1/s1
InChIKeyPXXHOAZKLXLUKD-FOMPKITHSA-N
MW349.31 g/mol
LogP0.78
Rot. Bonds3

About (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 177015851) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID177015851
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)[C@@]12CO[C@@H](O1)C(Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-12(24-13)9(10(21)11(13)22)20-8-4-18-3-7(19-8)14(15,16)17/h3-4,6,9-12,21-22H,5H2,1-2H3,(H,19,20)/t9?,10-,11-,12+,13-/m1/s1
InChIKeyPXXHOAZKLXLUKD-FOMPKITHSA-N
XLogP0.78
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
CID 176953285
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 176953605
(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558002
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(3S,4R,5R,6S)-6-(5-methylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007739
2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
CID 171399934
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 176760332
(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953603
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 177015851) is (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CC(C)[C@@]12CO[C@@H](O1)C(Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is PXXHOAZKLXLUKD-FOMPKITHSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-6(2)13-5-23-12(24-13)9(10(21)11(13)22)20-8-4-18-3-7(19-8)14(15,16)17/h3-4,6,9-12,21-22H,5H2,1-2H3,(H,19,20)/t9?,10-,11-,12+,13-/m1/s1.
What are the key properties of (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 349.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 177015851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).