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

C17H21F3N6O3 — CID 171693964

IUPAC(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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(c4ncccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRLOGBQOQRGWJLH-DFQHDRSWSA-N
MW414.39 g/mol
LogP0.93
Rot. Bonds3

About (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171693964) 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-pyrimidin-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-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID171693964
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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(c4ncccn4)[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRLOGBQOQRGWJLH-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377521
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021824
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022871
(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022980
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022982
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
(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125184898
5-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155824218
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825413
N-(cyclopropylmethyl)-2-[4-[(1-methylpyrazol-4-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826811
8-methyl-7-(oxolan-3-yl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155827631

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171693964) is (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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-pyrimidin-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-pyrimidin-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(c4ncccn4)[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-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is RLOGBQOQRGWJLH-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H20N6O.C2HF3O2/c1-19-8-12(7-18-19)9-20-10-13-14(11-20)22-6-5-21(13)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,7-8,13-14H,5-6,9-11H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-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-pyrimidin-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-pyrimidin-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 171693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).