(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

C17H22F3N5O4 — CID 155854187

IUPAC(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)12-5-14-13(3-4-21-14)20(9-12)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-;/m1./s1
InChIKeyPHMSZAHBLLPMNW-MBLYYGPHSA-N
MW417.39 g/mol
LogP1.89
Rot. Bonds3

About (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

(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 (PubChem CID 155854187) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155854187
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Name(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)12-5-14-13(3-4-21-14)20(9-12)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-;/m1./s1
InChIKeyPHMSZAHBLLPMNW-MBLYYGPHSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828927
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155832610
(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
(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
(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
CID 97365069
(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
CID 97380062
(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
CID 97380220
(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
CID 97949932
(3aS,5S,7aS)-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
CID 125192937
(3aS,6R,7aS)-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
CID 125193971

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cnn(C)c3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is PHMSZAHBLLPMNW-MBLYYGPHSA-N. The full InChI is InChI=1S/C15H21N5O2.C2HF3O2/c1-10-17-15(22-18-10)12-5-14-13(3-4-21-14)20(9-12)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-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 417.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).