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

C17H17F3N4O6 — CID 171558440

IUPAC6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C17H17F3N4O6/c18-17(19,20)11-2-1-3-12(22-11)21-9-6-29-10(15(26)14(9)25)7-30-13-5-4-8(16(27)28)23-24-13/h1-5,9-10,14-15,25-26H,6-7H2,(H,21,22)(H,27,28)/t9-,10+,14+,15-/m0/s1
InChIKeyPKWDRTMAOGFJCJ-RZCHIYRCSA-N
MW430.34 g/mol
LogP0.57
Rot. Bonds6

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

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 171558440) has the molecular formula C17H17F3N4O6 and a molecular weight of 430.34 g/mol. Its IUPAC name is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
PubChem CID171558440
Molecular FormulaC17H17F3N4O6
Molecular Weight430.34 g/mol
Exact Mass430.11
IUPAC Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C17H17F3N4O6/c18-17(19,20)11-2-1-3-12(22-11)21-9-6-29-10(15(26)14(9)25)7-30-13-5-4-8(16(27)28)23-24-13/h1-5,9-10,14-15,25-26H,6-7H2,(H,21,22)(H,27,28)/t9-,10+,14+,15-/m0/s1
InChIKeyPKWDRTMAOGFJCJ-RZCHIYRCSA-N
XLogP0.57
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556820
6-[3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-ynoxy]pyridazine-3-carboxylic acid
CID 171556958
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
6-[[(2R,3R,4R,5S)-4-[1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]-3-hydroxypropoxy]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558075
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558096
6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558322
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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558624
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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306750
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306967

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid (CID 171558440) is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@H]2OC[C@H](Nc3cccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
The InChIKey is PKWDRTMAOGFJCJ-RZCHIYRCSA-N. The full InChI is InChI=1S/C17H17F3N4O6/c18-17(19,20)11-2-1-3-12(22-11)21-9-6-29-10(15(26)14(9)25)7-30-13-5-4-8(16(27)28)23-24-13/h1-5,9-10,14-15,25-26H,6-7H2,(H,21,22)(H,27,28)/t9-,10+,14+,15-/m0/s1.
What are the key properties of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid?
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 430.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171558440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).