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

C17H16F3N3O7 — CID 171556820

IUPAC6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(21-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-4-8(16(26)27)22-23-13/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1
InChIKeyKLTMXFBFJHXDLL-KTJYFRGRSA-N
MW431.32 g/mol
LogP0.54
Rot. Bonds6

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

6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 171556820) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
PubChem CID171556820
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(21-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-4-8(16(26)27)22-23-13/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1
InChIKeyKLTMXFBFJHXDLL-KTJYFRGRSA-N
XLogP0.54
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (CID 171556820) is 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@H]2OC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The InChIKey is KLTMXFBFJHXDLL-KTJYFRGRSA-N. The full InChI is InChI=1S/C17H16F3N3O7/c18-17(19,20)11-2-1-3-12(21-11)30-10-7-28-9(14(24)15(10)25)6-29-13-5-4-8(16(26)27)22-23-13/h1-5,9-10,14-15,24-25H,6-7H2,(H,26,27)/t9-,10+,14+,15-/m1/s1.
What are the key properties of 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 431.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171556820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).