(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

C17H20F3N5O4 — CID 155824089

IUPAC(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
SMILESCc1noc([C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-10-18-14(22-19-10)11-4-8-21-13-3-7-20(9-12(11)13)15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,11-13H,3-4,7-9H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyXNZNOQCDEMDBEF-NLPVPVDASA-N
MW415.37 g/mol
LogP2.20
Rot. Bonds2

About (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

(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 (PubChem CID 155824089) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155824089
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Name(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
SMILESCc1noc([C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-10-18-14(22-19-10)11-4-8-21-13-3-7-20(9-12(11)13)15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,11-13H,3-4,7-9H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyXNZNOQCDEMDBEF-NLPVPVDASA-N
XLogP2.20
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021733
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97388736
(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,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828920
(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
1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155829688
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832737
[(3R,4aR,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832738
(4R,4aR,8aR)-N,N-dimethyl-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155841011
(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155852766

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc([C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is XNZNOQCDEMDBEF-NLPVPVDASA-N. The full InChI is InChI=1S/C15H19N5O2.C2HF3O2/c1-10-18-14(22-19-10)11-4-8-21-13-3-7-20(9-12(11)13)15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,11-13H,3-4,7-9H2,1H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 415.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155824089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).