(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C16H24F3N5O3 — CID 171558466

IUPAC(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCNCC1
InChIInChI=1S/C16H24F3N5O3/c17-16(18,19)12-6-21-7-13(23-12)22-10-9-27-11(15(26)14(10)25)8-24-4-1-2-20-3-5-24/h6-7,10-11,14-15,20,25-26H,1-5,8-9H2,(H,22,23)/t10-,11+,14+,15-/m0/s1
InChIKeyVQFJURRJIKTDIY-DRABBMOASA-N
MW391.39 g/mol
LogP-0.31
Rot. Bonds4

About (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558466) has the molecular formula C16H24F3N5O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558466
Molecular FormulaC16H24F3N5O3
Molecular Weight391.39 g/mol
Exact Mass391.18
IUPAC Name(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCNCC1
InChIInChI=1S/C16H24F3N5O3/c17-16(18,19)12-6-21-7-13(23-12)22-10-9-27-11(15(26)14(10)25)8-24-4-1-2-20-3-5-24/h6-7,10-11,14-15,20,25-26H,1-5,8-9H2,(H,22,23)/t10-,11+,14+,15-/m0/s1
InChIKeyVQFJURRJIKTDIY-DRABBMOASA-N
XLogP-0.31
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558466) is (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCCNCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VQFJURRJIKTDIY-DRABBMOASA-N. The full InChI is InChI=1S/C16H24F3N5O3/c17-16(18,19)12-6-21-7-13(23-12)22-10-9-27-11(15(26)14(10)25)8-24-4-1-2-20-3-5-24/h6-7,10-11,14-15,20,25-26H,1-5,8-9H2,(H,22,23)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 391.39 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).