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

C20H24F6N6O5 — CID 171686034

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

2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686034) has the molecular formula C20H24F6N6O5 and a molecular weight of 542.44 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171686034
• Molecular Formula: C20H24F6N6O5
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCN3CC(Oc4cncnc4)CC3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N6O.2C2HF3O2/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16;2*3-2(4,5)1(6)7/h5-8,12,14-15H,2-4,9-11H2,1H3;2*(H,6,7)
• InChIKey: PCCYDRSCKYRGSX-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 133.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 171686034) is 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCN3CC(Oc4cncnc4)CC3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PCCYDRSCKYRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.2C2HF3O2/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16;2*3-2(4,5)1(6)7/h5-8,12,14-15H,2-4,9-11H2,1H3;2*(H,6,7).

What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).