1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one

C19H24F3N5O4 — CID 171558067

IUPAC1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H24F3N5O4/c1-10(2)12(28)3-4-27-8-11(5-24-27)18-16(17(30)13(29)9-31-18)26-15-7-23-6-14(25-15)19(20,21)22/h5-8,10,13,16-18,29-30H,3-4,9H2,1-2H3,(H,25,26)/t13-,16+,17-,18+/m0/s1
InChIKeyNXXQUWHBUBWPBQ-HNONPPJISA-N
MW443.43 g/mol
LogP1.58
Rot. Bonds7

About 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one

1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one (PubChem CID 171558067) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one
PubChem CID171558067
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H24F3N5O4/c1-10(2)12(28)3-4-27-8-11(5-24-27)18-16(17(30)13(29)9-31-18)26-15-7-23-6-14(25-15)19(20,21)22/h5-8,10,13,16-18,29-30H,3-4,9H2,1-2H3,(H,25,26)/t13-,16+,17-,18+/m0/s1
InChIKeyNXXQUWHBUBWPBQ-HNONPPJISA-N
XLogP1.58
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one with MolForge

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Related Compounds

(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556567
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]propanoic acid
CID 171558335

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one?
The IUPAC name of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one (CID 171558067) is 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one?
The canonical SMILES for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one is CC(C)C(=O)CCn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1.
What is the InChIKey of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one?
The InChIKey is NXXQUWHBUBWPBQ-HNONPPJISA-N. The full InChI is InChI=1S/C19H24F3N5O4/c1-10(2)12(28)3-4-27-8-11(5-24-27)18-16(17(30)13(29)9-31-18)26-15-7-23-6-14(25-15)19(20,21)22/h5-8,10,13,16-18,29-30H,3-4,9H2,1-2H3,(H,25,26)/t13-,16+,17-,18+/m0/s1.
What are the key properties of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one?
1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one has a molecular weight of 443.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazol-1-yl]-4-methylpentan-3-one is sourced from PubChem (CID 171558067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).