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

C21H26F3N7O5 — CID 171558591

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

6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid (PubChem CID 171558591) has the molecular formula C21H26F3N7O5 and a molecular weight of 513.48 g/mol. Its IUPAC name is 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid
• PubChem CID: 171558591
• Molecular Formula: C21H26F3N7O5
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.19
• IUPAC Name: 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1
• InChI: InChI=1S/C21H26F3N7O5/c22-21(23,24)16-7-25-8-17(27-16)26-14-11-36-15(19(33)18(14)32)10-31-5-3-30(4-6-31)9-12-1-2-13(20(34)35)29-28-12/h1-2,7-8,14-15,18-19,32-33H,3-6,9-11H2,(H,26,27)(H,34,35)/t14-,15+,18+,19-/m0/s1
• InChIKey: BIYYALCXJDNAIB-SFUIVIKGSA-N
• XLogP: -0.30
• TPSA: 157.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid (CID 171558591) is 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid.

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

The canonical SMILES for 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1.

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

The InChIKey is BIYYALCXJDNAIB-SFUIVIKGSA-N. The full InChI is InChI=1S/C21H26F3N7O5/c22-21(23,24)16-7-25-8-17(27-16)26-14-11-36-15(19(33)18(14)32)10-31-5-3-30(4-6-31)9-12-1-2-13(20(34)35)29-28-12/h1-2,7-8,14-15,18-19,32-33H,3-6,9-11H2,(H,26,27)(H,34,35)/t14-,15+,18+,19-/m0/s1.

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

6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid has a molecular weight of 513.48 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171558591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).