(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C20H25F3N6O4 — CID 171558366

IUPAC(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(C2CCNCC2)nn1
InChIInChI=1S/C20H25F3N6O4/c21-20(22,23)15-7-25-8-16(27-15)26-13-9-32-14(19(31)18(13)30)10-33-17-2-1-12(28-29-17)11-3-5-24-6-4-11/h1-2,7-8,11,13-14,18-19,24,30-31H,3-6,9-10H2,(H,26,27)/t13-,14+,18+,19-/m0/s1
InChIKeyYVFJKAJRDDFVKP-RAKLQZGLSA-N
MW470.45 g/mol
LogP0.73
Rot. Bonds6

About (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558366) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558366
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(C2CCNCC2)nn1
InChIInChI=1S/C20H25F3N6O4/c21-20(22,23)15-7-25-8-16(27-15)26-13-9-32-14(19(31)18(13)30)10-33-17-2-1-12(28-29-17)11-3-5-24-6-4-11/h1-2,7-8,11,13-14,18-19,24,30-31H,3-6,9-10H2,(H,26,27)/t13-,14+,18+,19-/m0/s1
InChIKeyYVFJKAJRDDFVKP-RAKLQZGLSA-N
XLogP0.73
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

3-[6-[[Hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol
CID 126510377
4-[6-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyl-4,5-dihydrotriazol-4-yl]methoxy]pyridazin-3-yl]-N-methylpyridin-2-amine
CID 166966214
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile
CID 171556600
(2R,3R,4S,5S)-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556688
(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556725
benzyl 3-[6-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171556735
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171556992
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557009
benzyl 3-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171557034
tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171557344
benzyl 4-[6-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]piperazine-1-carboxylate
CID 171557561

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558366) is (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(C2CCNCC2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is YVFJKAJRDDFVKP-RAKLQZGLSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c21-20(22,23)15-7-25-8-16(27-15)26-13-9-32-14(19(31)18(13)30)10-33-17-2-1-12(28-29-17)11-3-5-24-6-4-11/h1-2,7-8,11,13-14,18-19,24,30-31H,3-6,9-10H2,(H,26,27)/t13-,14+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 470.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).