6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C21H24F3N5O6 — CID 171557135

IUPAC6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1
InChIInChI=1S/C21H24F3N5O6/c22-21(23,24)15-2-1-3-17(25-15)35-14-11-34-13(18(30)19(14)31)10-28-6-8-29(9-7-28)16-5-4-12(20(32)33)26-27-16/h1-5,13-14,18-19,30-31H,6-11H2,(H,32,33)/t13-,14+,18+,19-/m1/s1
InChIKeyJQKMMJMOGXIWOT-SPLQCWDRSA-N
MW499.45 g/mol
LogP0.28
Rot. Bonds6

About 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 171557135) has the molecular formula C21H24F3N5O6 and a molecular weight of 499.45 g/mol. Its IUPAC name is 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID171557135
Molecular FormulaC21H24F3N5O6
Molecular Weight499.45 g/mol
Exact Mass499.17
IUPAC Name6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1
InChIInChI=1S/C21H24F3N5O6/c22-21(23,24)15-2-1-3-17(25-15)35-14-11-34-13(18(30)19(14)31)10-28-6-8-29(9-7-28)16-5-4-12(20(32)33)26-27-16/h1-5,13-14,18-19,30-31H,6-11H2,(H,32,33)/t13-,14+,18+,19-/m1/s1
InChIKeyJQKMMJMOGXIWOT-SPLQCWDRSA-N
XLogP0.28
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 171557135) is 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1.
What is the InChIKey of 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is JQKMMJMOGXIWOT-SPLQCWDRSA-N. The full InChI is InChI=1S/C21H24F3N5O6/c22-21(23,24)15-2-1-3-17(25-15)35-14-11-34-13(18(30)19(14)31)10-28-6-8-29(9-7-28)16-5-4-12(20(32)33)26-27-16/h1-5,13-14,18-19,30-31H,6-11H2,(H,32,33)/t13-,14+,18+,19-/m1/s1.
What are the key properties of 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 499.45 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).