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

C18H17F3N4O7 — CID 171558270

IUPAC5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C18H17F3N4O7/c19-18(20,21)9-2-1-3-10(24-9)25-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-22-8(4-23-11)15(28)29/h1-5,12-14,16,26-27H,6-7H2,(H,24,25)(H,28,29)/t12-,13-,14-,16+,17+/m1/s1
InChIKeyAETHDWVBBRTMKX-VJDWVQAOSA-N
MW458.35 g/mol
LogP0.30
Rot. Bonds6

About 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid (PubChem CID 171558270) has the molecular formula C18H17F3N4O7 and a molecular weight of 458.35 g/mol. Its IUPAC name is 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
PubChem CID171558270
Molecular FormulaC18H17F3N4O7
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C18H17F3N4O7/c19-18(20,21)9-2-1-3-10(24-9)25-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-22-8(4-23-11)15(28)29/h1-5,12-14,16,26-27H,6-7H2,(H,24,25)(H,28,29)/t12-,13-,14-,16+,17+/m1/s1
InChIKeyAETHDWVBBRTMKX-VJDWVQAOSA-N
XLogP0.30
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
6-[[(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]pyridazine-3-carboxylic acid
CID 171558368
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171558820
N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
CID 171558883

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid (CID 171558270) is 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]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](Nc2cccc(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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid?
The InChIKey is AETHDWVBBRTMKX-VJDWVQAOSA-N. The full InChI is InChI=1S/C18H17F3N4O7/c19-18(20,21)9-2-1-3-10(24-9)25-12-13(26)14(27)17(7-31-16(12)32-17)6-30-11-5-22-8(4-23-11)15(28)29/h1-5,12-14,16,26-27H,6-7H2,(H,24,25)(H,28,29)/t12-,13-,14-,16+,17+/m1/s1.
What are the key properties of 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid has a molecular weight of 458.35 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 171558270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).