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

C32H35F6N5O11 — CID 171558075

IUPAC6-[[(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
SMILESC[C@H]1O[C@H](C(CCO)O[C@H]2[C@@H](O)[C@@H](COc3ccc(C(=O)O)nn3)OC[C@@H]2Nc2cccc(C(F)(F)F)n2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H35F6N5O11/c1-14-24(45)26(47)29(54-22-7-3-5-20(41-22)32(36,37)38)28(52-14)17(10-11-44)53-27-16(39-21-6-2-4-19(40-21)31(33,34)35)12-50-18(25(27)46)13-51-23-9-8-15(30(48)49)42-43-23/h2-9,14,16-18,24-29,44-47H,10-13H2,1H3,(H,39,40)(H,48,49)/t14-,16+,17?,18-,24+,25+,26+,27-,28-,29-/m1/s1
InChIKeyBJGVUIHHUHNWDY-ZKYIZYKPSA-N
MW779.64 g/mol
LogP1.71
Rot. Bonds13

About 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

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 (PubChem CID 171558075) has the molecular formula C32H35F6N5O11 and a molecular weight of 779.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID171558075
Molecular FormulaC32H35F6N5O11
Molecular Weight779.64 g/mol
Exact Mass779.22
IUPAC Name6-[[(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
SMILESC[C@H]1O[C@H](C(CCO)O[C@H]2[C@@H](O)[C@@H](COc3ccc(C(=O)O)nn3)OC[C@@H]2Nc2cccc(C(F)(F)F)n2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H35F6N5O11/c1-14-24(45)26(47)29(54-22-7-3-5-20(41-22)32(36,37)38)28(52-14)17(10-11-44)53-27-16(39-21-6-2-4-19(40-21)31(33,34)35)12-50-18(25(27)46)13-51-23-9-8-15(30(48)49)42-43-23/h2-9,14,16-18,24-29,44-47H,10-13H2,1H3,(H,39,40)(H,48,49)/t14-,16+,17?,18-,24+,25+,26+,27-,28-,29-/m1/s1
InChIKeyBJGVUIHHUHNWDY-ZKYIZYKPSA-N
XLogP1.71
TPSA227.96 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.64
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 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-[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)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558440
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)-2-pyridinyl]amino]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176306967
6-[[(1S,2S,4S,5S)-2-hydroxy-3-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
CID 177015513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1O[C@H](C(CCO)O[C@H]2[C@@H](O)[C@@H](COc3ccc(C(=O)O)nn3)OC[C@@H]2Nc2cccc(C(F)(F)F)n2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is BJGVUIHHUHNWDY-ZKYIZYKPSA-N. The full InChI is InChI=1S/C32H35F6N5O11/c1-14-24(45)26(47)29(54-22-7-3-5-20(41-22)32(36,37)38)28(52-14)17(10-11-44)53-27-16(39-21-6-2-4-19(40-21)31(33,34)35)12-50-18(25(27)46)13-51-23-9-8-15(30(48)49)42-43-23/h2-9,14,16-18,24-29,44-47H,10-13H2,1H3,(H,39,40)(H,48,49)/t14-,16+,17?,18-,24+,25+,26+,27-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 779.64 g/mol, XLogP of 1.71, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171558075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).