6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid

C26H35F3N8O5 — CID 171400025

About 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid

6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 171400025) has the molecular formula C26H35F3N8O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• PubChem CID: 171400025
• Molecular Formula: C26H35F3N8O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.27
• IUPAC Name: 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)nn1
• InChI: InChI=1S/C26H35F3N8O5/c27-26(28,29)20-11-30-12-21(32-20)31-18-15-42-19(24(39)23(18)38)14-36-9-7-35(8-10-36)13-16-3-5-37(6-4-16)22-2-1-17(25(40)41)33-34-22/h1-2,11-12,16,18-19,23-24,38-39H,3-10,13-15H2,(H,31,32)(H,40,41)/t18-,19+,23+,24-/m0/s1
• InChIKey: YSFDTNQYQANUAI-LUZMIZLMSA-N
• XLogP: 0.42
• TPSA: 160.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid (CID 171400025) is 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCC(CN3CCN(C[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)CC3)CC2)nn1.

What is the InChIKey of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The InChIKey is YSFDTNQYQANUAI-LUZMIZLMSA-N. The full InChI is InChI=1S/C26H35F3N8O5/c27-26(28,29)20-11-30-12-21(32-20)31-18-15-42-19(24(39)23(18)38)14-36-9-7-35(8-10-36)13-16-3-5-37(6-4-16)22-2-1-17(25(40)41)33-34-22/h1-2,11-12,16,18-19,23-24,38-39H,3-10,13-15H2,(H,31,32)(H,40,41)/t18-,19+,23+,24-/m0/s1.

What are the key properties of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171400025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).