(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C19H23F3N4O3 — CID 178007687

IUPAC(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCC(C)Cc1ccnnc1N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H23F3N4O3/c1-11(2)8-12-6-7-23-25-18(12)26-9-13(27)17(28)14(10-26)29-16-5-3-4-15(24-16)19(20,21)22/h3-7,11,13-14,17,27-28H,8-10H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyZMJPGUQHNFMESK-ZQIUZPCESA-N
MW412.41 g/mol
LogP2.08
Rot. Bonds5

About (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 178007687) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID178007687
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESCC(C)Cc1ccnnc1N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H23F3N4O3/c1-11(2)8-12-6-7-23-25-18(12)26-9-13(27)17(28)14(10-26)29-16-5-3-4-15(24-16)19(20,21)22/h3-7,11,13-14,17,27-28H,8-10H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyZMJPGUQHNFMESK-ZQIUZPCESA-N
XLogP2.08
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol with MolForge

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Related Compounds

N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(2-pyridinylmethoxy)-1-piperidinyl]ethoxy}-3-pyridazinamine
CID 42407410
2-[[6-(2-Ethoxypyridin-3-yl)pyridazin-3-yl](methyl)amino]ethanol
CID 121499558
3-[(3R,4S)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethylpyridazine
CID 135154335
3-[4-[[3-[[6-Methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridazine
CID 141209313
3-[4-[[3-[5-(2,2,2-Trifluoroethoxy)pyridin-2-yl]oxyphenyl]methylidene]piperidin-1-yl]pyridazine
CID 141209320
1-N'-[5-(1,1-difluoroethyl)-6-ethoxypyridin-3-yl]-1-N-[[6-(2,6-dimethylmorpholin-4-yl)-5-methylpyridazin-3-yl]methyl]ethene-1,1-diamine
CID 145361108
4-[6-(2,6-Dimethylmorpholin-4-yl)-5-methylpyridazin-3-yl]-1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]butan-2-one
CID 159172914
N-[(Z)-2-cyclopropylethenyl]-6-[[5-[5-(difluoromethyl)-2-pyridinyl]-1-methyl-4H-pyridazin-6-yl]methoxy]-N-methylpyridazin-3-amine
CID 162723352
N-[(1Z)-buta-1,3-dienyl]-6-[(E)-3-[5-(difluoromethyl)-2-pyridinyl]-2-[methyl-(methylideneamino)amino]but-2-enoxy]-N-methylpyridazin-3-amine
CID 167046207
(S)-pyridin-3-yl-[1-[6-(trifluoromethoxy)pyridazin-3-yl]piperidin-4-yl]methanol
CID 169872685
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
(3S,4S,5S)-1-pyridazin-4-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557893

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 178007687) is (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is CC(C)Cc1ccnnc1N1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is ZMJPGUQHNFMESK-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-11(2)8-12-6-7-23-25-18(12)26-9-13(27)17(28)14(10-26)29-16-5-3-4-15(24-16)19(20,21)22/h3-7,11,13-14,17,27-28H,8-10H2,1-2H3/t13-,14-,17-/m0/s1.
What are the key properties of (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 412.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 178007687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).