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

C18H23F3N6O2 — CID 178007940

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

(3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (PubChem CID 178007940) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
• PubChem CID: 178007940
• Molecular Formula: C18H23F3N6O2
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.18
• IUPAC Name: (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
• SMILES: CC(C)Cc1ccnnc1N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
• InChI: InChI=1S/C18H23F3N6O2/c1-10(2)5-11-3-4-23-26-17(11)27-8-12(16(29)13(28)9-27)24-15-7-22-6-14(25-15)18(19,20)21/h3-4,6-7,10,12-13,16,28-29H,5,8-9H2,1-2H3,(H,24,25)/t12-,13-,16+/m0/s1
• InChIKey: RMMGTUJIFGNXJA-HEHGZKQESA-N
• XLogP: 1.51
• TPSA: 107.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?

The IUPAC name of (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol (CID 178007940) is (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol.

What is the SMILES notation for (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?

The canonical SMILES for (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is CC(C)Cc1ccnnc1N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.

What is the InChIKey of (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?

The InChIKey is RMMGTUJIFGNXJA-HEHGZKQESA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-10(2)5-11-3-4-23-26-17(11)27-8-12(16(29)13(28)9-27)24-15-7-22-6-14(25-15)18(19,20)21/h3-4,6-7,10,12-13,16,28-29H,5,8-9H2,1-2H3,(H,24,25)/t12-,13-,16+/m0/s1.

What are the key properties of (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol?

(3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol has a molecular weight of 412.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol is sourced from PubChem (CID 178007940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).