(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

C20H22F3N7O4 — CID 155868600

IUPAC(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
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ccc5nncn5n4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.C2HF3O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17;3-2(4,5)1(6)7/h2-4,6,11,13-15H,5,7-10H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyZQYHBMFYOJOHHQ-WDTSGDEMSA-N
MW481.44 g/mol
LogP1.78
Rot. Bonds5

About (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

(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 (PubChem CID 155868600) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155868600
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name(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
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ccc5nncn5n4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.C2HF3O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17;3-2(4,5)1(6)7/h2-4,6,11,13-15H,5,7-10H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyZQYHBMFYOJOHHQ-WDTSGDEMSA-N
XLogP1.78
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 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
(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
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
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
(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
CID 124234512
(3S,3aS,6aS)-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
CID 125194178

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ccc5nncn5n4)C[C@@H]23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZQYHBMFYOJOHHQ-WDTSGDEMSA-N. The full InChI is InChI=1S/C18H21N7O2.C2HF3O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17;3-2(4,5)1(6)7/h2-4,6,11,13-15H,5,7-10H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 481.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).