(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C18H18F3N5O6 — CID 177015747

About (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 177015747) has the molecular formula C18H18F3N5O6 and a molecular weight of 457.37 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• PubChem CID: 177015747
• Molecular Formula: C18H18F3N5O6
• Molecular Weight: 457.37 g/mol
• Exact Mass: 457.12
• IUPAC Name: (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• SMILES: C=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/C18H18F3N5O6/c1-8(27)9-2-3-12(26-25-9)30-6-17-7-31-16(32-17)13(14(28)15(17)29)24-11-5-22-4-10(23-11)18(19,20)21/h2-5,13-16,27-29H,1,6-7H2,(H,23,24)/t13-,14-,15-,16+,17+/m1/s1
• InChIKey: XMTARCKQYTYZDG-MTSZKFMLSA-N
• XLogP: 0.52
• TPSA: 151.97 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	457.37
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The IUPAC name of (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 177015747) is (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=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 (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The InChIKey is XMTARCKQYTYZDG-MTSZKFMLSA-N. The full InChI is InChI=1S/C18H18F3N5O6/c1-8(27)9-2-3-12(26-25-9)30-6-17-7-31-16(32-17)13(14(28)15(17)29)24-11-5-22-4-10(23-11)18(19,20)21/h2-5,13-16,27-29H,1,6-7H2,(H,23,24)/t13-,14-,15-,16+,17+/m1/s1.

What are the key properties of (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 457.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 177015747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).