(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H21F3N6O3 — CID 155836032

IUPAC(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(6-18-19)9-20-10-13-14(11-20)22-5-4-21(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,6-8,13-14H,4-5,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVXNVEKQEPLVSLI-DFQHDRSWSA-N
MW414.39 g/mol
LogP0.93
Rot. Bonds3

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

(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155836032) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155836032
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(6-18-19)9-20-10-13-14(11-20)22-5-4-21(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,6-8,13-14H,4-5,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyVXNVEKQEPLVSLI-DFQHDRSWSA-N
XLogP0.93
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155836032) is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is VXNVEKQEPLVSLI-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(6-18-19)9-20-10-13-14(11-20)22-5-4-21(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,6-8,13-14H,4-5,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 414.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).