(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

C16H18F3N5O4 — CID 155850142

IUPAC(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
SMILESCc1noc([C@H]2C[C@@H]3CCN(c4ncccn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)11-7-10-3-6-19(8-12(10)20-11)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+;/m0./s1
InChIKeySRXARGIZCLXYJD-YBWCDFGXSA-N
MW401.35 g/mol
LogP2.16
Rot. Bonds2

About (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

(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 (PubChem CID 155850142) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155850142
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name(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
SMILESCc1noc([C@H]2C[C@@H]3CCN(c4ncccn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)11-7-10-3-6-19(8-12(10)20-11)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+;/m0./s1
InChIKeySRXARGIZCLXYJD-YBWCDFGXSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

[2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 118739267
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
(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
CID 97366496
(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
CID 97366707
(2S,3aR,7aR)-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
CID 124811824
(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
(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
(2R,3aS,7aS)-N,N-dimethyl-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827302
[(2R,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827361
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@H]2C[C@@H]3CCN(c4ncccn4)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-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SRXARGIZCLXYJD-YBWCDFGXSA-N. The full InChI is InChI=1S/C14H17N5O2.C2HF3O2/c1-9-17-13(21-18-9)11-7-10-3-6-19(8-12(10)20-11)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+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 401.35 g/mol, XLogP of 2.16, 2 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-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).