(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H16F3N7O2 — CID 139359762

IUPAC(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C[C@@H]21
InChIInChI=1S/C18H16F3N7O2/c1-26-11-6-27(7-12(11)30-9-16(26)29)14-2-3-22-17(25-14)10-4-24-15-5-23-13(8-28(10)15)18(19,20)21/h2-5,8,11-12H,6-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyBJLWENPPZOXTKN-RYUDHWBXSA-N
MW419.37 g/mol
LogP1.25
Rot. Bonds2

About (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 139359762) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID139359762
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C[C@@H]21
InChIInChI=1S/C18H16F3N7O2/c1-26-11-6-27(7-12(11)30-9-16(26)29)14-2-3-22-17(25-14)10-4-24-15-5-23-13(8-28(10)15)18(19,20)21/h2-5,8,11-12H,6-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyBJLWENPPZOXTKN-RYUDHWBXSA-N
XLogP1.25
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023671
1-[4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357652
1-[4-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357653
[(2R)-4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanamine
CID 139357655
4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 139357704
1-[4-[2-[6-(1,1-Difluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357719
(2S,6S)-2-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 139357809
(2S,6S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 139357812
(2S,6S)-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 139357818
7-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 139357998
2-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139358000
4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 139358002

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 139359762) is (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BJLWENPPZOXTKN-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c1-26-11-6-27(7-12(11)30-9-16(26)29)14-2-3-22-17(25-14)10-4-24-15-5-23-13(8-28(10)15)18(19,20)21/h2-5,8,11-12H,6-7,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 419.37 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 139359762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).