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

C20H24F3N5O5 — CID 176953622

IUPAC(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)Cc1cncc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)n1
InChIInChI=1S/C20H24F3N5O5/c1-10(2)3-11-4-24-7-14(26-11)31-8-19-9-32-18(33-19)15(16(29)17(19)30)28-13-6-25-5-12(27-13)20(21,22)23/h4-7,10,15-18,29-30H,3,8-9H2,1-2H3,(H,27,28)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyRMHXNKFQMZZRAU-QQXKLLMISA-N
MW471.44 g/mol
LogP1.19
Rot. Bonds7

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

(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 176953622) has the molecular formula C20H24F3N5O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID176953622
Molecular FormulaC20H24F3N5O5
Molecular Weight471.44 g/mol
Exact Mass471.17
IUPAC Name(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)Cc1cncc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)n1
InChIInChI=1S/C20H24F3N5O5/c1-10(2)3-11-4-24-7-14(26-11)31-8-19-9-32-18(33-19)15(16(29)17(19)30)28-13-6-25-5-12(27-13)20(21,22)23/h4-7,10,15-18,29-30H,3,8-9H2,1-2H3,(H,27,28)/t15-,16-,17-,18+,19+/m1/s1
InChIKeyRMHXNKFQMZZRAU-QQXKLLMISA-N
XLogP1.19
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-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

5-[[(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]pyrazine-2-carboxylic acid
CID 171556584
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyrazin-2-amine
CID 171556630
(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556631
(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171556957
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557635
N-[(1S,2S,6R,7S,8S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,9,11-trioxa-5-thiatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557822
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558029
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558548
(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558683
(1S,2R,3R,4R,5S)-1-(6-aminohexoxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208810

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 176953622) is (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-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,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CC(C)Cc1cncc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is RMHXNKFQMZZRAU-QQXKLLMISA-N. The full InChI is InChI=1S/C20H24F3N5O5/c1-10(2)3-11-4-24-7-14(26-11)31-8-19-9-32-18(33-19)15(16(29)17(19)30)28-13-6-25-5-12(27-13)20(21,22)23/h4-7,10,15-18,29-30H,3,8-9H2,1-2H3,(H,27,28)/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 471.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 176953622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).