2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C19H21F6N5O5S — CID 155845473

IUPAC2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(OC2CC3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS.2C2HF3O2/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14;2*3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;2*(H,6,7)
InChIKeyLAPQOZIQKGNSSJ-UHFFFAOYSA-N
MW545.46 g/mol
LogP2.54
Rot. Bonds4

About 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845473) has the molecular formula C19H21F6N5O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845473
Molecular FormulaC19H21F6N5O5S
Molecular Weight545.46 g/mol
Exact Mass545.12
IUPAC Name2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(OC2CC3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS.2C2HF3O2/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14;2*3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;2*(H,6,7)
InChIKeyLAPQOZIQKGNSSJ-UHFFFAOYSA-N
XLogP2.54
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 97386255
4-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023008
(4aR,7aS)-4-pyrimidin-2-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 155829068
(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848927
2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171694834
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696519
2-[[(7S,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
CID 98815773
2-[[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
CID 98815774
2-[[(7S,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
CID 124245009
2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
CID 124520148
2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole
CID 131648970

Frequently Asked Questions

What is the IUPAC name of 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155845473) is 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(OC2CC3CN(Cc4nccs4)CCN3C2)cn1.
What is the InChIKey of 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LAPQOZIQKGNSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.2C2HF3O2/c1-4-22-15(18-1)10-19-2-3-20-9-13(5-12(20)8-19)21-14-6-16-11-17-7-14;2*3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;2*(H,6,7).
What are the key properties of 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).