(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N5O5S — CID 127023379

IUPAC(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5OS.2C2HF3O2/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15;2*3-2(4,5)1(6)7/h2-4,7,12-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m1../s1
InChIKeyQHIZQQUBLKBNNL-VAALMUBNSA-N
MW545.46 g/mol
LogP2.60
Rot. Bonds3

About (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023379) has the molecular formula C19H21F6N5O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023379
Molecular FormulaC19H21F6N5O5S
Molecular Weight545.46 g/mol
Exact Mass545.12
IUPAC Name(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5OS.2C2HF3O2/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15;2*3-2(4,5)1(6)7/h2-4,7,12-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m1../s1
InChIKeyQHIZQQUBLKBNNL-VAALMUBNSA-N
XLogP2.60
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023379) is (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCO[C@H]3CN(Cc4nccs4)C[C@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QHIZQQUBLKBNNL-VAALMUBNSA-N. The full InChI is InChI=1S/C15H19N5OS.2C2HF3O2/c1-11-2-3-14(18-17-11)20-5-6-21-13-9-19(8-12(13)20)10-15-16-4-7-22-15;2*3-2(4,5)1(6)7/h2-4,7,12-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).