1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C20H28F3N7O3 — CID 177015752

IUPAC1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OCC1CCN(c2ccc(N3CCC(O)C(O)C3)nn2)CC1
InChIInChI=1S/C15H24N4O3.C5H4F3N3/c20-10-11-3-6-18(7-4-11)14-1-2-15(17-16-14)19-8-5-12(21)13(22)9-19;6-5(7,8)3-1-10-2-4(9)11-3/h1-2,11-13,20-22H,3-10H2;1-2H,(H2,9,11)
InChIKeyFFQYJQIEEIYLQO-UHFFFAOYSA-N
MW471.48 g/mol
LogP0.69
Rot. Bonds3

About 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015752) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015752
Molecular FormulaC20H28F3N7O3
Molecular Weight471.48 g/mol
Exact Mass471.22
IUPAC Name1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.OCC1CCN(c2ccc(N3CCC(O)C(O)C3)nn2)CC1
InChIInChI=1S/C15H24N4O3.C5H4F3N3/c20-10-11-3-6-18(7-4-11)14-1-2-15(17-16-14)19-8-5-12(21)13(22)9-19;6-5(7,8)3-1-10-2-4(9)11-3/h1-2,11-13,20-22H,3-10H2;1-2H,(H2,9,11)
InChIKeyFFQYJQIEEIYLQO-UHFFFAOYSA-N
XLogP0.69
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(3S,4R,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557920
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
6-Propan-2-yl-1-pyridazin-3-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 178008570

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 177015752) is 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.OCC1CCN(c2ccc(N3CCC(O)C(O)C3)nn2)CC1.
What is the InChIKey of 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is FFQYJQIEEIYLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C5H4F3N3/c20-10-11-3-6-18(7-4-11)14-1-2-15(17-16-14)19-8-5-12(21)13(22)9-19;6-5(7,8)3-1-10-2-4(9)11-3/h1-2,11-13,20-22H,3-10H2;1-2H,(H2,9,11).
What are the key properties of 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 471.48 g/mol, XLogP of 0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]piperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).