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

C20H26F3N7O3 — CID 171557249

IUPAC(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESOCC1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nn2)CC1
InChIInChI=1S/C20H26F3N7O3/c21-20(22,23)15-7-24-8-16(26-15)25-13-9-30(10-14(32)19(13)33)18-2-1-17(27-28-18)29-5-3-12(11-31)4-6-29/h1-2,7-8,12-14,19,31-33H,3-6,9-11H2,(H,25,26)/t13-,14-,19+/m0/s1
InChIKeyDVQBPZXOJRFUJE-CKFHNAJUSA-N
MW469.47 g/mol
LogP0.52
Rot. Bonds5

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

(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 171557249) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
PubChem CID171557249
Molecular FormulaC20H26F3N7O3
Molecular Weight469.47 g/mol
Exact Mass469.20
IUPAC Name(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
SMILESOCC1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nn2)CC1
InChIInChI=1S/C20H26F3N7O3/c21-20(22,23)15-7-24-8-16(26-15)25-13-9-30(10-14(32)19(13)33)18-2-1-17(27-28-18)29-5-3-12(11-31)4-6-29/h1-2,7-8,12-14,19,31-33H,3-6,9-11H2,(H,25,26)/t13-,14-,19+/m0/s1
InChIKeyDVQBPZXOJRFUJE-CKFHNAJUSA-N
XLogP0.52
TPSA130.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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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
(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
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
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 (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The IUPAC name of (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) is (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The canonical SMILES for (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is OCC1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nn2)CC1.
What is the InChIKey of (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
The InChIKey is DVQBPZXOJRFUJE-CKFHNAJUSA-N. The full InChI is InChI=1S/C20H26F3N7O3/c21-20(22,23)15-7-24-8-16(26-15)25-13-9-30(10-14(32)19(13)33)18-2-1-17(27-28-18)29-5-3-12(11-31)4-6-29/h1-2,7-8,12-14,19,31-33H,3-6,9-11H2,(H,25,26)/t13-,14-,19+/m0/s1.
What are the key properties of (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?
(3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 469.47 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 171557249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).