(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol

C19H17F3N4O2 — CID 169259515

IUPAC(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
SMILESO[C@H]1COC[C@@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)12-3-1-11(2-4-12)15-8-25-18(17-16(15)23-5-6-24-17)26-13-7-14(27)10-28-9-13/h1-6,8,13-14,27H,7,9-10H2,(H,25,26)/t13-,14+/m0/s1
InChIKeyFLPLNWRWLOOZOS-UONOGXRCSA-N
MW390.37 g/mol
LogP3.27
Rot. Bonds3

About (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol

(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol (PubChem CID 169259515) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
PubChem CID169259515
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
SMILESO[C@H]1COC[C@@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)12-3-1-11(2-4-12)15-8-25-18(17-16(15)23-5-6-24-17)26-13-7-14(27)10-28-9-13/h1-6,8,13-14,27H,7,9-10H2,(H,25,26)/t13-,14+/m0/s1
InChIKeyFLPLNWRWLOOZOS-UONOGXRCSA-N
XLogP3.27
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol?
The IUPAC name of (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol (CID 169259515) is (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol.
What is the SMILES notation for (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol?
The canonical SMILES for (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol is O[C@H]1COC[C@@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1.
What is the InChIKey of (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol?
The InChIKey is FLPLNWRWLOOZOS-UONOGXRCSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)12-3-1-11(2-4-12)15-8-25-18(17-16(15)23-5-6-24-17)26-13-7-14(27)10-28-9-13/h1-6,8,13-14,27H,7,9-10H2,(H,25,26)/t13-,14+/m0/s1.
What are the key properties of (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol?
(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol has a molecular weight of 390.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol is sourced from PubChem (CID 169259515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).