(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C20H24F3N5O4 — CID 171556688

IUPAC(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cnccn2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)15-2-1-3-17(26-15)32-14-12-31-13(18(29)19(14)30)11-27-6-8-28(9-7-27)16-10-24-4-5-25-16/h1-5,10,13-14,18-19,29-30H,6-9,11-12H2/t13-,14+,18+,19-/m1/s1
InChIKeyKWWNBDAJSWSZJJ-SPLQCWDRSA-N
MW455.44 g/mol
LogP0.58
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171556688) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171556688
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cnccn2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)15-2-1-3-17(26-15)32-14-12-31-13(18(29)19(14)30)11-27-6-8-28(9-7-27)16-10-24-4-5-25-16/h1-5,10,13-14,18-19,29-30H,6-9,11-12H2/t13-,14+,18+,19-/m1/s1
InChIKeyKWWNBDAJSWSZJJ-SPLQCWDRSA-N
XLogP0.58
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-4-piperidinol
CID 46831206
1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-3-piperidinol
CID 46831505
4-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-1-piperazineethanol
CID 46831796
1-[3-[4-(2-Pyridinylamino)phenoxy]-2-pyrazinyl]-4-piperidinol
CID 46832329
1-[3-[4-(2-Pyridinylamino)phenoxy]-2-pyrazinyl]-3-piperidinol
CID 46832330
3-[4-[(6-Methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrazine-2-carbonitrile
CID 84600658
2-(4-Fluorophenoxy)-3-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]pyrazine
CID 172433822
1-[4-(2-Fluoroethoxy)phenoxy]-3-[4-(3-pyridin-2-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 71474463
2-[4-[4-(6-Methoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
CID 23368044
2-[4-[4-(6-Propoxy-2-pyridinyl)piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
CID 23368053
6-[4-[2-(4-fluorophenoxy)ethyl]morpholin-2-yl]-N-pyridin-2-ylpyridin-3-amine
CID 155902489
Propan-2-yl 4-[[5-fluoro-2-[[6-(2-hydroxyethoxy)-2-methyl-3-pyridinyl]amino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 11662963

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171556688) is (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cnccn2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is KWWNBDAJSWSZJJ-SPLQCWDRSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c21-20(22,23)15-2-1-3-17(26-15)32-14-12-31-13(18(29)19(14)30)11-27-6-8-28(9-7-27)16-10-24-4-5-25-16/h1-5,10,13-14,18-19,29-30H,6-9,11-12H2/t13-,14+,18+,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 455.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171556688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).