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;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O5 — CID 171692817

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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171692817) has the molecular formula C20H29F6N5O5 and a molecular weight of 533.47 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;bis(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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171692817
• Molecular Formula: C20H29F6N5O5
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.21
• 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;bis(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
• InChI: InChI=1S/C16H27N5O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h9-10,14-15H,4-8,11-12H2,1-3H3;2*(H,6,7)/t14-,15+;;/m0../s1
• InChIKey: KBWALPIKNKZKOP-FZMMWMHASA-N
• XLogP: 1.89
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171692817) 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;bis(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;bis(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;bis(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.

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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KBWALPIKNKZKOP-FZMMWMHASA-N. The full InChI is InChI=1S/C16H27N5O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h9-10,14-15H,4-8,11-12H2,1-3H3;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171692817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).