(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

C14H15F3N6O2 — CID 171557920

IUPAC(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)10-4-18-5-11(21-10)20-8-6-23(7-9(24)13(8)25)12-2-1-3-19-22-12/h1-5,8-9,13,24-25H,6-7H2,(H,20,21)/t8-,9-,13+/m0/s1
InChIKeyNHNSZMJIDCNIAC-MWODSPESSA-N
MW356.31 g/mol
LogP0.31
Rot. Bonds3

About (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol

(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557920) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557920
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)10-4-18-5-11(21-10)20-8-6-23(7-9(24)13(8)25)12-2-1-3-19-22-12/h1-5,8-9,13,24-25H,6-7H2,(H,20,21)/t8-,9-,13+/m0/s1
InChIKeyNHNSZMJIDCNIAC-MWODSPESSA-N
XLogP0.31
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-pyridazin-3-yl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556810
(2R,3R,4R,5S)-2-[(pyridazin-4-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556945
1-Pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557146
(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557216
(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557249
(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171557497
[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol
CID 171557737
2-[(Pyridazin-4-ylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558364
1-[6-[4-(Hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015752
Ethane;2-methyl-1-pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 178007918
(3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 178007940
2-Ethyl-1-pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 178008096

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (CID 171557920) is (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is NHNSZMJIDCNIAC-MWODSPESSA-N. The full InChI is InChI=1S/C14H15F3N6O2/c15-14(16,17)10-4-18-5-11(21-10)20-8-6-23(7-9(24)13(8)25)12-2-1-3-19-22-12/h1-5,8-9,13,24-25H,6-7H2,(H,20,21)/t8-,9-,13+/m0/s1.
What are the key properties of (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 356.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).