N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide

C20H19F3N6O4 — CID 171556839

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2n1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)15-7-24-8-16(29-15)28-13-9-33-14(18(31)17(13)30)6-26-19(32)12-5-25-10-3-1-2-4-11(10)27-12/h1-5,7-8,13-14,17-18,30-31H,6,9H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1
InChIKeyHGMCMBSXZLGMCJ-JFTQMJAMSA-N
MW464.40 g/mol
LogP0.77
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 171556839) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide
PubChem CID171556839
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2n1
InChIInChI=1S/C20H19F3N6O4/c21-20(22,23)15-7-24-8-16(29-15)28-13-9-33-14(18(31)17(13)30)6-26-19(32)12-5-25-10-3-1-2-4-11(10)27-12/h1-5,7-8,13-14,17-18,30-31H,6,9H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1
InChIKeyHGMCMBSXZLGMCJ-JFTQMJAMSA-N
XLogP0.77
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

US20240174652, Example 2
CID 171534676
US20240174652, Example 8
CID 171598107
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935
N-[[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 171534908
N-[[1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 171534913
N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 171535049
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrazine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556716
N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556786
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-3-carboxamide
CID 171557051
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
CID 171557062

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide (CID 171556839) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc2ccccc2n1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is HGMCMBSXZLGMCJ-JFTQMJAMSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c21-20(22,23)15-7-24-8-16(29-15)28-13-9-33-14(18(31)17(13)30)6-26-19(32)12-5-25-10-3-1-2-4-11(10)27-12/h1-5,7-8,13-14,17-18,30-31H,6,9H2,(H,26,32)(H,28,29)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 171556839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).