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

C18H16F3N5O7 — CID 177015236

IUPAC6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1
InChIInChI=1S/C18H16F3N5O7/c19-18(20,21)10-4-22-5-11(24-10)23-3-8-13(27)14(28)17(7-32-16(8)33-17)6-31-12-2-1-9(15(29)30)25-26-12/h1-5,8,13-14,16,27-28H,6-7H2,(H,29,30)/b23-3+/t8?,13-,14-,16+,17+/m1/s1
InChIKeyHDPQTPDVTCDQSK-ZTWQBNILSA-N
MW471.35 g/mol
LogP0.23
Rot. Bonds6

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

6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 177015236) has the molecular formula C18H16F3N5O7 and a molecular weight of 471.35 g/mol. Its IUPAC name is 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
PubChem CID177015236
Molecular FormulaC18H16F3N5O7
Molecular Weight471.35 g/mol
Exact Mass471.10
IUPAC Name6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1
InChIInChI=1S/C18H16F3N5O7/c19-18(20,21)10-4-22-5-11(24-10)23-3-8-13(27)14(28)17(7-32-16(8)33-17)6-31-12-2-1-9(15(29)30)25-26-12/h1-5,8,13-14,16,27-28H,6-7H2,(H,29,30)/b23-3+/t8?,13-,14-,16+,17+/m1/s1
InChIKeyHDPQTPDVTCDQSK-ZTWQBNILSA-N
XLogP0.23
TPSA169.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556739
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
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558845
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-carboxamide
CID 176307097
(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015747

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (CID 177015236) is 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)C(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1.
What is the InChIKey of 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
The InChIKey is HDPQTPDVTCDQSK-ZTWQBNILSA-N. The full InChI is InChI=1S/C18H16F3N5O7/c19-18(20,21)10-4-22-5-11(24-10)23-3-8-13(27)14(28)17(7-32-16(8)33-17)6-31-12-2-1-9(15(29)30)25-26-12/h1-5,8,13-14,16,27-28H,6-7H2,(H,29,30)/b23-3+/t8?,13-,14-,16+,17+/m1/s1.
What are the key properties of 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?
6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 471.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2R,3R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177015236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).