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

C18H21F3N6O5 — CID 176953310

IUPACethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C18H21F3N6O5/c1-2-31-17(30)9-3-24-13(7-23-9)25-4-11-16(29)15(28)10(8-32-11)26-14-6-22-5-12(27-14)18(19,20)21/h3,5-7,10-11,15-16,28-29H,2,4,8H2,1H3,(H,24,25)(H,26,27)/t10-,11+,15+,16-/m0/s1
InChIKeyOGAOLFWHXRDBRQ-TZCMFKBTSA-N
MW458.40 g/mol
LogP0.48
Rot. Bonds7

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

ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate (PubChem CID 176953310) has the molecular formula C18H21F3N6O5 and a molecular weight of 458.40 g/mol. Its IUPAC name is ethyl 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 Nameethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
PubChem CID176953310
Molecular FormulaC18H21F3N6O5
Molecular Weight458.40 g/mol
Exact Mass458.15
IUPAC Nameethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C18H21F3N6O5/c1-2-31-17(30)9-3-24-13(7-23-9)25-4-11-16(29)15(28)10(8-32-11)26-14-6-22-5-12(27-14)18(19,20)21/h3,5-7,10-11,15-16,28-29H,2,4,8H2,1H3,(H,24,25)(H,26,27)/t10-,11+,15+,16-/m0/s1
InChIKeyOGAOLFWHXRDBRQ-TZCMFKBTSA-N
XLogP0.48
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate (CID 176953310) is ethyl 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 ethyl 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 ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate is CCOC(=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 ethyl 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 OGAOLFWHXRDBRQ-TZCMFKBTSA-N. The full InChI is InChI=1S/C18H21F3N6O5/c1-2-31-17(30)9-3-24-13(7-23-9)25-4-11-16(29)15(28)10(8-32-11)26-14-6-22-5-12(27-14)18(19,20)21/h3,5-7,10-11,15-16,28-29H,2,4,8H2,1H3,(H,24,25)(H,26,27)/t10-,11+,15+,16-/m0/s1.
What are the key properties of ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate?
ethyl 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 458.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 176953310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).