(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C18H21F3N4O4 — CID 171694780

IUPAC(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-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(Cc3ccccn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c1-11-18-16(22-19-11)12-8-15-14(5-7-21-15)20(9-12)10-13-4-2-3-6-17-13;3-2(4,5)1(6)7/h2-4,6,12,14-15H,5,7-10H2,1H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeySEEJSFSNHQOSBZ-SQFLUBDYSA-N
MW414.38 g/mol
LogP2.55
Rot. Bonds3

About (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171694780) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171694780
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-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(Cc3ccccn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c1-11-18-16(22-19-11)12-8-15-14(5-7-21-15)20(9-12)10-13-4-2-3-6-17-13;3-2(4,5)1(6)7/h2-4,6,12,14-15H,5,7-10H2,1H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeySEEJSFSNHQOSBZ-SQFLUBDYSA-N
XLogP2.55
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-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

(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155835335
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-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 127021458
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155848599
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127023025
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(3-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 127021464
(3aR,6S,7aR)-4-(cyclopropylmethyl)-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 155853030
(3aS,6R,7aS)-4-[(2-methoxy-3-pyridinyl)methyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 124810117
(3aR,6S,7aR)-N-pyrazin-2-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827427
(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155837298
N,N-dimethyl-2-[[4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171694686
(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696442
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 56821867

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 171694780) is (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-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,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-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(Cc3ccccn3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SEEJSFSNHQOSBZ-SQFLUBDYSA-N. The full InChI is InChI=1S/C16H20N4O2.C2HF3O2/c1-11-18-16(22-19-11)12-8-15-14(5-7-21-15)20(9-12)10-13-4-2-3-6-17-13;3-2(4,5)1(6)7/h2-4,6,12,14-15H,5,7-10H2,1H3;(H,6,7)/t12-,14+,15+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).