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

C23H20F3N3O7 — CID 171557041

IUPAC6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)nn1
InChIInChI=1S/C23H20F3N3O7/c24-23(25,26)18-2-1-3-19(27-18)36-17-11-35-16(20(30)21(17)31)10-34-13-6-4-12(5-7-13)14-8-9-15(22(32)33)29-28-14/h1-9,16-17,20-21,30-31H,10-11H2,(H,32,33)/t16-,17+,20+,21-/m1/s1
InChIKeyFPJONPJOMYZXTK-SQBLYHGDSA-N
MW507.42 g/mol
LogP2.20
Rot. Bonds7

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

6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid (PubChem CID 171557041) has the molecular formula C23H20F3N3O7 and a molecular weight of 507.42 g/mol. Its IUPAC name is 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]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]methoxy]phenyl]pyridazine-3-carboxylic acid
PubChem CID171557041
Molecular FormulaC23H20F3N3O7
Molecular Weight507.42 g/mol
Exact Mass507.13
IUPAC Name6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)nn1
InChIInChI=1S/C23H20F3N3O7/c24-23(25,26)18-2-1-3-19(27-18)36-17-11-35-16(20(30)21(17)31)10-34-13-6-4-12(5-7-13)14-8-9-15(22(32)33)29-28-14/h1-9,16-17,20-21,30-31H,10-11H2,(H,32,33)/t16-,17+,20+,21-/m1/s1
InChIKeyFPJONPJOMYZXTK-SQBLYHGDSA-N
XLogP2.20
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

4-[(1R)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
CID 66668235
4-(1,2-Dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
CID 66668236
(S)-4-(1,2-dihydroxyethyl)-6-(4-(4-fluorophenoxy)phenyl)picolinic acid
CID 66668271
6-[2,6-Difluoro-4-(oxan-4-yloxy)phenyl]pyridine-2-carboxylic acid
CID 68292935
6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
CID 70654506
6-[2,6-Difluoro-4-(tetrahydro-2H-pyran-3-yloxy)phenyl]-5-fluoropyridine-2-carboxylic acid
CID 70654508
6-(2,6-difluoro-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-5-fluoropicolinic acid
CID 70654726
6-[2,6-difluoro-4-[(3R)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
CID 70655033
6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylic acid
CID 171556797
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
4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557247

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]methoxy]phenyl]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]methoxy]phenyl]pyridazine-3-carboxylic acid (CID 171557041) is 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]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]methoxy]phenyl]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]methoxy]phenyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(OC[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]methoxy]phenyl]pyridazine-3-carboxylic acid?
The InChIKey is FPJONPJOMYZXTK-SQBLYHGDSA-N. The full InChI is InChI=1S/C23H20F3N3O7/c24-23(25,26)18-2-1-3-19(27-18)36-17-11-35-16(20(30)21(17)31)10-34-13-6-4-12(5-7-13)14-8-9-15(22(32)33)29-28-14/h1-9,16-17,20-21,30-31H,10-11H2,(H,32,33)/t16-,17+,20+,21-/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]methoxy]phenyl]pyridazine-3-carboxylic acid?
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid has a molecular weight of 507.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]methoxy]phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171557041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).