methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate

C17H19F3N6O5 — CID 171556708

IUPACmethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C17H19F3N6O5/c1-30-16(29)8-2-23-12(6-22-8)24-3-10-15(28)14(27)9(7-31-10)25-13-5-21-4-11(26-13)17(18,19)20/h2,4-6,9-10,14-15,27-28H,3,7H2,1H3,(H,23,24)(H,25,26)/t9-,10+,14+,15-/m0/s1
InChIKeyPJMZUEDZHVTEEQ-RZCHIYRCSA-N
MW444.37 g/mol
LogP0.09
Rot. Bonds6

About methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate

methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate (PubChem CID 171556708) has the molecular formula C17H19F3N6O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
PubChem CID171556708
Molecular FormulaC17H19F3N6O5
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC Namemethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C17H19F3N6O5/c1-30-16(29)8-2-23-12(6-22-8)24-3-10-15(28)14(27)9(7-31-10)25-13-5-21-4-11(26-13)17(18,19)20/h2,4-6,9-10,14-15,27-28H,3,7H2,1H3,(H,23,24)(H,25,26)/t9-,10+,14+,15-/m0/s1
InChIKeyPJMZUEDZHVTEEQ-RZCHIYRCSA-N
XLogP0.09
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate with MolForge

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Related Compounds

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
CID 171400083
3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 171400163
5-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazine-2-carboxylic acid
CID 171556597
Methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
CID 171556674
2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 171556827
methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
CID 171556877
methyl 5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazine-2-carboxylate
CID 171556909
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171557106
5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazine-2-carboxylic acid
CID 171557642
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrazine-2-carboxamide
CID 171557671
3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid
CID 171557785

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate (CID 171556708) is methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1.
What is the InChIKey of methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate?
The InChIKey is PJMZUEDZHVTEEQ-RZCHIYRCSA-N. The full InChI is InChI=1S/C17H19F3N6O5/c1-30-16(29)8-2-23-12(6-22-8)24-3-10-15(28)14(27)9(7-31-10)25-13-5-21-4-11(26-13)17(18,19)20/h2,4-6,9-10,14-15,27-28H,3,7H2,1H3,(H,23,24)(H,25,26)/t9-,10+,14+,15-/m0/s1.
What are the key properties of methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate?
methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 171556708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).