(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C18H24F3N5O4 — CID 155852182

IUPAC(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16;3-2(4,5)1(6)7/h6,10,12-14H,3-5,7-9H2,1-2H3;(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyIZXPMBQTERAUKX-JKBZPBJLSA-N
MW431.42 g/mol
LogP1.94
Rot. Bonds5

About (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155852182) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155852182
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16;3-2(4,5)1(6)7/h6,10,12-14H,3-5,7-9H2,1-2H3;(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyIZXPMBQTERAUKX-JKBZPBJLSA-N
XLogP1.94
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831547
N-[[(3S,3aS,6aS)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836313
8-Methoxy-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155842710
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
(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155868600
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
[2,3,4,5-Tetraacetyloxy-6-[methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexyl] acetate
CID 4366407
(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124790941

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155852182) is (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is CCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is IZXPMBQTERAUKX-JKBZPBJLSA-N. The full InChI is InChI=1S/C16H23N5O2.C2HF3O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16;3-2(4,5)1(6)7/h6,10,12-14H,3-5,7-9H2,1-2H3;(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).