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

C18H21F3N6O4 — CID 171556725

IUPAC(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-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(C2CNC2)nn1
InChIInChI=1S/C18H21F3N6O4/c19-18(20,21)13-5-23-6-14(25-13)24-11-7-30-12(17(29)16(11)28)8-31-15-2-1-10(26-27-15)9-3-22-4-9/h1-2,5-6,9,11-12,16-17,22,28-29H,3-4,7-8H2,(H,24,25)/t11-,12+,16+,17-/m0/s1
InChIKeyFWKLLNVYHZOTSG-SONRMIBWSA-N
MW442.40 g/mol
LogP-0.05
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556725) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556725
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-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(C2CNC2)nn1
InChIInChI=1S/C18H21F3N6O4/c19-18(20,21)13-5-23-6-14(25-13)24-11-7-30-12(17(29)16(11)28)8-31-15-2-1-10(26-27-15)9-3-22-4-9/h1-2,5-6,9,11-12,16-17,22,28-29H,3-4,7-8H2,(H,24,25)/t11-,12+,16+,17-/m0/s1
InChIKeyFWKLLNVYHZOTSG-SONRMIBWSA-N
XLogP-0.05
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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
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
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557264
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
(2R,3R,4R,5S)-2-[(6-aminopyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557764
(2R,3S,4S,5S)-1-[[(2R,3S,4R,5S)-2-ethyl-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-4-yl]oxymethyl]-2-propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557789
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558096
(2R,3R,4R,5S)-2-[(6-piperazin-1-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558194

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-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-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-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(C2CNC2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FWKLLNVYHZOTSG-SONRMIBWSA-N. The full InChI is InChI=1S/C18H21F3N6O4/c19-18(20,21)13-5-23-6-14(25-13)24-11-7-30-12(17(29)16(11)28)8-31-15-2-1-10(26-27-15)9-3-22-4-9/h1-2,5-6,9,11-12,16-17,22,28-29H,3-4,7-8H2,(H,24,25)/t11-,12+,16+,17-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 442.40 g/mol, XLogP of -0.05, 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-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).