8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O5 — CID 155824913

About 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824913) has the molecular formula C21H27F6N5O5 and a molecular weight of 543.47 g/mol. Its IUPAC name is 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824913
• Molecular Formula: C21H27F6N5O5
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.19
• IUPAC Name: 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1c2ncc(Cn3cccn3)n2CCN1CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N5O.2C2HF3O2/c1-14-17-18-11-16(13-21-6-2-5-19-21)22(17)8-7-20(14)12-15-3-9-23-10-4-15;2*3-2(4,5)1(6)7/h2,5-6,11,14-15H,3-4,7-10,12-13H2,1H3;2*(H,6,7)
• InChIKey: JSQVQJWPLQNJDX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 122.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155824913) is 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CC1c2ncc(Cn3cccn3)n2CCN1CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JSQVQJWPLQNJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.2C2HF3O2/c1-14-17-18-11-16(13-21-6-2-5-19-21)22(17)8-7-20(14)12-15-3-9-23-10-4-15;2*3-2(4,5)1(6)7/h2,5-6,11,14-15H,3-4,7-10,12-13H2,1H3;2*(H,6,7).

What are the key properties of 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).