[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N4O5 — CID 127022921

IUPAC[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3.C2HF3O2/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15;3-2(4,5)1(6)7/h1-2,5-8,10,13-14,16H,3-4,9,11H2;(H,6,7)/t13-,14+,16+;/m1./s1
InChIKeyPIWOJFYOPTXAOR-FNIUFUSKSA-N
MW440.38 g/mol
LogP1.96
Rot. Bonds3

About [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022921) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022921
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3.C2HF3O2/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15;3-2(4,5)1(6)7/h1-2,5-8,10,13-14,16H,3-4,9,11H2;(H,6,7)/t13-,14+,16+;/m1./s1
InChIKeyPIWOJFYOPTXAOR-FNIUFUSKSA-N
XLogP1.96
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022921) is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PIWOJFYOPTXAOR-FNIUFUSKSA-N. The full InChI is InChI=1S/C17H18N4O3.C2HF3O2/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15;3-2(4,5)1(6)7/h1-2,5-8,10,13-14,16H,3-4,9,11H2;(H,6,7)/t13-,14+,16+;/m1./s1.
What are the key properties of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).