N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O5 — CID 155852252

IUPACN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.2C2HF3O2/c1-3-20(4-2)7-12-10-23-14-9-21(8-13(12)14)16-6-5-15-18-17-11-22(15)19-16;2*3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyYHSVBCMCGMDAFG-BCIMQBNMSA-N
MW544.45 g/mol
LogP2.18
Rot. Bonds5

About N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852252) has the molecular formula C20H26F6N6O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852252
Molecular FormulaC20H26F6N6O5
Molecular Weight544.45 g/mol
Exact Mass544.19
IUPAC NameN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.2C2HF3O2/c1-3-20(4-2)7-12-10-23-14-9-21(8-13(12)14)16-6-5-15-18-17-11-22(15)19-16;2*3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyYHSVBCMCGMDAFG-BCIMQBNMSA-N
XLogP2.18
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155852252) is N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YHSVBCMCGMDAFG-BCIMQBNMSA-N. The full InChI is InChI=1S/C16H24N6O.2C2HF3O2/c1-3-20(4-2)7-12-10-23-14-9-21(8-13(12)14)16-6-5-15-18-17-11-22(15)19-16;2*3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-N-ethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).