(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

C16H18F3N5O4 — CID 155828927

IUPAC(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(c3ncccn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)10-7-12-11(3-6-20-12)19(8-10)14-15-4-2-5-16-14;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-8H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyAABUYWIWNUDNQP-AUYLJXNTSA-N
MW401.35 g/mol
LogP1.95
Rot. Bonds2

About (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

(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 (PubChem CID 155828927) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155828927
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name(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
SMILESCc1noc([C@@H]2C[C@H]3OCC[C@H]3N(c3ncccn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)10-7-12-11(3-6-20-12)19(8-10)14-15-4-2-5-16-14;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-8H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1
InChIKeyAABUYWIWNUDNQP-AUYLJXNTSA-N
XLogP1.95
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
CID 97387347
(3aR,6S,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
CID 97388019
(3aS,6S,7aS)-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
CID 133140678
(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155823897
(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824089
(2R,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824121
(3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824289
(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828070
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(c3ncccn3)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-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is AABUYWIWNUDNQP-AUYLJXNTSA-N. The full InChI is InChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)10-7-12-11(3-6-20-12)19(8-10)14-15-4-2-5-16-14;3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-8H2,1H3;(H,6,7)/t10-,11-,12-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 401.35 g/mol, XLogP of 1.95, 2 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-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).