(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H22F6N4O6 — CID 155840133

About (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840133) has the molecular formula C21H22F6N4O6 and a molecular weight of 540.42 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840133
• Molecular Formula: C21H22F6N4O6
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.14
• IUPAC Name: (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2C[C@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N4O2.2C2HF3O2/c1-12-7-8-15(20-19-12)21-11-14(17-13(21)5-4-10-22-17)23-16-6-2-3-9-18-16;2*3-2(4,5)1(6)7/h2-3,6-9,13-14,17H,4-5,10-11H2,1H3;2*(H,6,7)/t13-,14+,17+;;/m1../s1
• InChIKey: HWGTZTKOFGPAHX-OTUJRFPXSA-N
• XLogP: 3.26
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155840133) is (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2C[C@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HWGTZTKOFGPAHX-OTUJRFPXSA-N. The full InChI is InChI=1S/C17H20N4O2.2C2HF3O2/c1-12-7-8-15(20-19-12)21-11-14(17-13(21)5-4-10-22-17)23-16-6-2-3-9-18-16;2*3-2(4,5)1(6)7/h2-3,6-9,13-14,17H,4-5,10-11H2,1H3;2*(H,6,7)/t13-,14+,17+;;/m1../s1.

What are the key properties of (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).