(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

C17H22F3N5O4 — CID 155828765

IUPAC(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)13-5-12-3-4-20(9-14(12)21-13)8-11-6-16-19(2)7-11;3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-9H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyVGEWNNIZOJEMNR-SOIKFHLCSA-N
MW417.39 g/mol
LogP2.10
Rot. Bonds3

About (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155828765) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155828765
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Name(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1noc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)13-5-12-3-4-20(9-14(12)21-13)8-11-6-16-19(2)7-11;3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-9H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyVGEWNNIZOJEMNR-SOIKFHLCSA-N
XLogP2.10
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155832649
(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155836663
(3aR,5R,7aR)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155840698
(3aR,5S,7aR)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845784
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155850142
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155854187
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155859506
4-[5-[(2R,5S)-5-[(dimethylamino)methyl]oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 167762960
(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369233
(2R,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369591
(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369791
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97380877

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 155828765) is (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is Cc1noc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VGEWNNIZOJEMNR-SOIKFHLCSA-N. The full InChI is InChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)13-5-12-3-4-20(9-14(12)21-13)8-11-6-16-19(2)7-11;3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-9H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).