1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C26H31F9N4O8 — CID 155842241

About 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)

1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155842241) has the molecular formula C26H31F9N4O8 and a molecular weight of 698.54 g/mol. Its IUPAC name is 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842241
• Molecular Formula: C26H31F9N4O8
• Molecular Weight: 698.54 g/mol
• Exact Mass: 698.20
• IUPAC Name: 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cnc2c1C(COCC1CCOCC1)CN(Cc1ccncc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4O2.3C2HF3O2/c1-23-15-22-19-12-24(10-16-2-6-21-7-3-16)11-18(20(19)23)14-26-13-17-4-8-25-9-5-17;3*3-2(4,5)1(6)7/h2-3,6-7,15,17-18H,4-5,8-14H2,1H3;3*(H,6,7)
• InChIKey: PJQSUXBLTZJMAP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 164.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155842241) is 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCC1CCOCC1)CN(Cc1ccncc1)C2.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 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is PJQSUXBLTZJMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.3C2HF3O2/c1-23-15-22-19-12-24(10-16-2-6-21-7-3-16)11-18(20(19)23)14-26-13-17-4-8-25-9-5-17;3*3-2(4,5)1(6)7/h2-3,6-7,15,17-18H,4-5,8-14H2,1H3;3*(H,6,7).

What are the key properties of 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 698.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).