(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

C21H28F3N5O4 — CID 155831547

IUPAC(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
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(Cc4cc(C)nn4C)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-13-4-6-20-19(21-13)25-7-5-15-12-26-18-11-24(10-17(15)18)9-16-8-14(2)22-23(16)3;3-2(4,5)1(6)7/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyRTXFOSZWLABMSL-OOAIBONUSA-N
MW471.48 g/mol
LogP2.38
Rot. Bonds6

About (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

(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 (PubChem CID 155831547) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155831547
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name(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
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(Cc4cc(C)nn4C)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-13-4-6-20-19(21-13)25-7-5-15-12-26-18-11-24(10-17(15)18)9-16-8-14(2)22-23(16)3;3-2(4,5)1(6)7/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyRTXFOSZWLABMSL-OOAIBONUSA-N
XLogP2.38
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743754
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832549
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834036
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155842697
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846488
(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
4-[(1-Propan-2-yl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155855025
N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155862473
(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
(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
CID 124232682
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 124247678
(3R,3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 133142056

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccnc(OCC[C@H]2CO[C@H]3CN(Cc4cc(C)nn4C)C[C@@H]23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RTXFOSZWLABMSL-OOAIBONUSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-13-4-6-20-19(21-13)25-7-5-15-12-26-18-11-24(10-17(15)18)9-16-8-14(2)22-23(16)3;3-2(4,5)1(6)7/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 471.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155831547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).