[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C17H19F3N6O4 — CID 127021561

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O2.C2HF3O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyVQOLGKYCIANWGN-KZCZEQIWSA-N
MW428.37 g/mol
LogP0.57
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021561) has the molecular formula C17H19F3N6O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021561
Molecular FormulaC17H19F3N6O4
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6O2.C2HF3O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyVQOLGKYCIANWGN-KZCZEQIWSA-N
XLogP0.57
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021561) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VQOLGKYCIANWGN-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H18N6O2.C2HF3O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.37 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).