(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

C17H20F3N3O4S — CID 155835335

IUPAC(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cccs3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S.C2HF3O2/c1-10-16-15(20-17-10)11-7-14-13(4-5-19-14)18(8-11)9-12-3-2-6-21-12;3-2(4,5)1(6)7/h2-3,6,11,13-14H,4-5,7-9H2,1H3;(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyFFXXFNPNJIGLEI-JUDVJHIWSA-N
MW419.43 g/mol
LogP3.22
Rot. Bonds3

About (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

(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 (PubChem CID 155835335) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155835335
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cccs3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S.C2HF3O2/c1-10-16-15(20-17-10)11-7-14-13(4-5-19-14)18(8-11)9-12-3-2-6-21-12;3-2(4,5)1(6)7/h2-3,6,11,13-14H,4-5,7-9H2,1H3;(H,6,7)/t11-,13-,14-;/m1./s1
InChIKeyFFXXFNPNJIGLEI-JUDVJHIWSA-N
XLogP3.22
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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
(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
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
(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)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380371
(3aR,6S,6aR)-4-[(2-methylpyrimidin-5-yl)methyl]-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826122
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023985
(3aR,6S,7aR)-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(Cc3cccs3)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-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FFXXFNPNJIGLEI-JUDVJHIWSA-N. The full InChI is InChI=1S/C15H19N3O2S.C2HF3O2/c1-10-16-15(20-17-10)11-7-14-13(4-5-19-14)18(8-11)9-12-3-2-6-21-12;3-2(4,5)1(6)7/h2-3,6,11,13-14H,4-5,7-9H2,1H3;(H,6,7)/t11-,13-,14-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 419.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-(thiophen-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 155835335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).