6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile

C16H15F3N6O4 — CID 171556600

IUPAC6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H15F3N6O4/c17-16(18,19)11-4-21-5-12(23-11)22-9-6-28-10(15(27)14(9)26)7-29-13-2-1-8(3-20)24-25-13/h1-2,4-5,9-10,14-15,26-27H,6-7H2,(H,22,23)/t9-,10+,14+,15-/m0/s1
InChIKeyCJVANRJILNKOOP-RZCHIYRCSA-N
MW412.33 g/mol
LogP0.14
Rot. Bonds5

About 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile (PubChem CID 171556600) has the molecular formula C16H15F3N6O4 and a molecular weight of 412.33 g/mol. Its IUPAC name is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile
PubChem CID171556600
Molecular FormulaC16H15F3N6O4
Molecular Weight412.33 g/mol
Exact Mass412.11
IUPAC Name6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H15F3N6O4/c17-16(18,19)11-4-21-5-12(23-11)22-9-6-28-10(15(27)14(9)26)7-29-13-2-1-8(3-20)24-25-13/h1-2,4-5,9-10,14-15,26-27H,6-7H2,(H,22,23)/t9-,10+,14+,15-/m0/s1
InChIKeyCJVANRJILNKOOP-RZCHIYRCSA-N
XLogP0.14
TPSA146.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
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
(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
(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
(2R,3R,4R,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558381
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]pyridazine-3-carbonitrile
CID 171558399

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile (CID 171556600) is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile is N#Cc1ccc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile?
The InChIKey is CJVANRJILNKOOP-RZCHIYRCSA-N. The full InChI is InChI=1S/C16H15F3N6O4/c17-16(18,19)11-4-21-5-12(23-11)22-9-6-28-10(15(27)14(9)26)7-29-13-2-1-8(3-20)24-25-13/h1-2,4-5,9-10,14-15,26-27H,6-7H2,(H,22,23)/t9-,10+,14+,15-/m0/s1.
What are the key properties of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile?
6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile has a molecular weight of 412.33 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazine-3-carbonitrile is sourced from PubChem (CID 171556600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).