6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid

C17H16F3N5O7 — CID 171558368

About 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid

6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (PubChem CID 171558368) has the molecular formula C17H16F3N5O7 and a molecular weight of 459.34 g/mol. Its IUPAC name is 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
• PubChem CID: 171558368
• Molecular Formula: C17H16F3N5O7
• Molecular Weight: 459.34 g/mol
• Exact Mass: 459.10
• IUPAC Name: 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1
• InChI: InChI=1S/C17H16F3N5O7/c18-17(19,20)8-3-21-4-9(22-8)23-11-12(26)13(27)16(6-31-15(11)32-16)5-30-10-2-1-7(14(28)29)24-25-10/h1-4,11-13,15,26-27H,5-6H2,(H,22,23)(H,28,29)/t11-,12-,13-,15+,16+/m1/s1
• InChIKey: PPYOTXOZIGXCPH-UVQHHTHUSA-N
• XLogP: -0.31
• TPSA: 169.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.34
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid (CID 171558368) is 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is O=C(O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1.

What is the InChIKey of 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?

The InChIKey is PPYOTXOZIGXCPH-UVQHHTHUSA-N. The full InChI is InChI=1S/C17H16F3N5O7/c18-17(19,20)8-3-21-4-9(22-8)23-11-12(26)13(27)16(6-31-15(11)32-16)5-30-10-2-1-7(14(28)29)24-25-10/h1-4,11-13,15,26-27H,5-6H2,(H,22,23)(H,28,29)/t11-,12-,13-,15+,16+/m1/s1.

What are the key properties of 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid?

6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid has a molecular weight of 459.34 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171558368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).