2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

C22H30F9N5O7 — CID 155823729

About 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155823729) has the molecular formula C22H30F9N5O7 and a molecular weight of 647.49 g/mol. Its IUPAC name is 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823729
• Molecular Formula: C22H30F9N5O7
• Molecular Weight: 647.49 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(N2CCN3C[C@H](OCCN(C)C)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N5O.3C2HF3O2/c1-13-9-17-16(18-10-13)21-5-4-20-12-15(8-14(20)11-21)22-7-6-19(2)3;3*3-2(4,5)1(6)7/h9-10,14-15H,4-8,11-12H2,1-3H3;3*(H,6,7)/t14-,15+;;;/m0.../s1
• InChIKey: ZKTCAJMUHKWDIY-JGSUOJMHSA-N
• XLogP: 2.53
• TPSA: 156.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.49
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155823729) is 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCN3C[C@H](OCCN(C)C)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZKTCAJMUHKWDIY-JGSUOJMHSA-N. The full InChI is InChI=1S/C16H27N5O.3C2HF3O2/c1-13-9-17-16(18-10-13)21-5-4-20-12-15(8-14(20)11-21)22-7-6-19(2)3;3*3-2(4,5)1(6)7/h9-10,14-15H,4-8,11-12H2,1-3H3;3*(H,6,7)/t14-,15+;;;/m0.../s1.

What are the key properties of 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 647.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R,8aS)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).