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

C17H20F3N5O3S — CID 171694834

IUPAC2-[(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
SMILESO=C(O)C(F)(F)F.c1ncc(OC2CC3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;(H,6,7)
InChIKeyQGTJYVDVOCOCTB-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.90
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171694834) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 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;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;2,2,2-trifluoroacetic acid
PubChem CID171694834
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc(OC2CC3CN(Cc4nccs4)CCN3C2)cn1
InChIInChI=1S/C15H19N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;(H,6,7)
InChIKeyQGTJYVDVOCOCTB-UHFFFAOYSA-N
XLogP1.90
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;2,2,2-trifluoroacetic acid with MolForge

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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;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;2,2,2-trifluoroacetic acid (CID 171694834) 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;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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is QGTJYVDVOCOCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h1,4,6-7,11-13H,2-3,5,8-10H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).