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

C20H24F3N7O5 — CID 171558005

About 6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]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]pyridazine-3-carboxylic acid (PubChem CID 171558005) has the molecular formula C20H24F3N7O5 and a molecular weight of 499.45 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]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]pyridazine-3-carboxylic acid
• PubChem CID: 171558005
• Molecular Formula: C20H24F3N7O5
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.18
• 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]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)nn1
• InChI: InChI=1S/C20H24F3N7O5/c21-20(22,23)14-7-24-8-15(26-14)25-12-10-35-13(18(32)17(12)31)9-29-3-5-30(6-4-29)16-2-1-11(19(33)34)27-28-16/h1-2,7-8,12-13,17-18,31-32H,3-6,9-10H2,(H,25,26)(H,33,34)/t12-,13+,17+,18-/m0/s1
• InChIKey: UFOSOAKDTGWUGR-DECQCQTCSA-N
• XLogP: -0.29
• TPSA: 157.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	-0.29
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]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]pyridazine-3-carboxylic acid (CID 171558005) is 6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]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]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]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(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]pyridazine-3-carboxylic acid?

The InChIKey is UFOSOAKDTGWUGR-DECQCQTCSA-N. The full InChI is InChI=1S/C20H24F3N7O5/c21-20(22,23)14-7-24-8-15(26-14)25-12-10-35-13(18(32)17(12)31)9-29-3-5-30(6-4-29)16-2-1-11(19(33)34)27-28-16/h1-2,7-8,12-13,17-18,31-32H,3-6,9-10H2,(H,25,26)(H,33,34)/t12-,13+,17+,18-/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]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]pyridazine-3-carboxylic acid has a molecular weight of 499.45 g/mol, XLogP of -0.29, 6 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]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171558005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).