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;2,2,2-trifluoroacetic acid

C18H25F3N6O3 — CID 171692359

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;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
InChIInChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyNRIWLNYHSZWUGW-SOIKFHLCSA-N
MW430.43 g/mol
LogP1.55
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171692359) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 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;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;2,2,2-trifluoroacetic acid
PubChem CID171692359
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
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;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
InChIInChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyNRIWLNYHSZWUGW-SOIKFHLCSA-N
XLogP1.55
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;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;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;2,2,2-trifluoroacetic acid (CID 171692359) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is NRIWLNYHSZWUGW-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,11-14H,3-4,7-10H2,1-2H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).