5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid

C17H16F3N5O7 — CID 171556584

IUPAC5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C17H16F3N5O7/c18-17(19,20)8-2-21-3-9(24-8)25-11-12(26)13(27)16(6-31-15(11)32-16)5-30-10-4-22-7(1-23-10)14(28)29/h1-4,11-13,15,26-27H,5-6H2,(H,24,25)(H,28,29)/t11-,12-,13-,15+,16+/m1/s1
InChIKeyAEDNCBFDHAJDDC-UVQHHTHUSA-N
MW459.34 g/mol
LogP-0.31
Rot. Bonds6

About 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid

5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid (PubChem CID 171556584) has the molecular formula C17H16F3N5O7 and a molecular weight of 459.34 g/mol. Its IUPAC name is 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
PubChem CID171556584
Molecular FormulaC17H16F3N5O7
Molecular Weight459.34 g/mol
Exact Mass459.10
IUPAC Name5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C17H16F3N5O7/c18-17(19,20)8-2-21-3-9(24-8)25-11-12(26)13(27)16(6-31-15(11)32-16)5-30-10-4-22-7(1-23-10)14(28)29/h1-4,11-13,15,26-27H,5-6H2,(H,24,25)(H,28,29)/t11-,12-,13-,15+,16+/m1/s1
InChIKeyAEDNCBFDHAJDDC-UVQHHTHUSA-N
XLogP-0.31
TPSA169.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171556957
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
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558548
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622
5-[[(2R,3R,5R)-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015289
5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015722

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid (CID 171556584) is 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid is O=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1.
What is the InChIKey of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid?
The InChIKey is AEDNCBFDHAJDDC-UVQHHTHUSA-N. The full InChI is InChI=1S/C17H16F3N5O7/c18-17(19,20)8-2-21-3-9(24-8)25-11-12(26)13(27)16(6-31-15(11)32-16)5-30-10-4-22-7(1-23-10)14(28)29/h1-4,11-13,15,26-27H,5-6H2,(H,24,25)(H,28,29)/t11-,12-,13-,15+,16+/m1/s1.
What are the key properties of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid?
5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid has a molecular weight of 459.34 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 171556584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).