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

C16H20F3N3O4 — CID 167490871

IUPAC(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cnc(C(F)(F)F)cn2)[C@@]2(C3CCCC3)OC[C@@H]1O2
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)10-5-21-11(6-20-10)22-14-13(24)12(23)9-7-25-15(14,26-9)8-3-1-2-4-8/h5-6,8-9,12-14,23-24H,1-4,7H2,(H,21,22)/t9-,12-,13-,14+,15-/m0/s1
InChIKeyNEBAYFOABWUQGV-MKJLKUPLSA-N
MW375.35 g/mol
LogP1.31
Rot. Bonds3

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

(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167490871) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167490871
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cnc(C(F)(F)F)cn2)[C@@]2(C3CCCC3)OC[C@@H]1O2
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)10-5-21-11(6-20-10)22-14-13(24)12(23)9-7-25-15(14,26-9)8-3-1-2-4-8/h5-6,8-9,12-14,23-24H,1-4,7H2,(H,21,22)/t9-,12-,13-,14+,15-/m0/s1
InChIKeyNEBAYFOABWUQGV-MKJLKUPLSA-N
XLogP1.31
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 168087334
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221414
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221415
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221495
(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221656
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221671
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221782
N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221978

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167490871) is (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(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)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cnc(C(F)(F)F)cn2)[C@@]2(C3CCCC3)OC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is NEBAYFOABWUQGV-MKJLKUPLSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c17-16(18,19)10-5-21-11(6-20-10)22-14-13(24)12(23)9-7-25-15(14,26-9)8-3-1-2-4-8/h5-6,8-9,12-14,23-24H,1-4,7H2,(H,21,22)/t9-,12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 375.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-5-cyclopentyl-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167490871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).