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

C27H27F9N4O7 — CID 118747145

About 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)

3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747145) has the molecular formula C27H27F9N4O7 and a molecular weight of 690.52 g/mol. Its IUPAC name is 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747145
• Molecular Formula: C27H27F9N4O7
• Molecular Weight: 690.52 g/mol
• Exact Mass: 690.17
• IUPAC Name: 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cnc2c1C(COCc1ccccc1)N(Cc1ccncc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N4O.3C2HF3O2/c1-24-16-23-19-9-12-25(13-17-7-10-22-11-8-17)20(21(19)24)15-26-14-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-8,10-11,16,20H,9,12-15H2,1H3;3*(H,6,7)
• InChIKey: KKXMHTYKUVEZSC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 155.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 118747145) is 3-methyl-4-(phenylmethoxymethyl)-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 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCc1ccccc1)N(Cc1ccncc1)CC2.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 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is KKXMHTYKUVEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.3C2HF3O2/c1-24-16-23-19-9-12-25(13-17-7-10-22-11-8-17)20(21(19)24)15-26-14-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-8,10-11,16,20H,9,12-15H2,1H3;3*(H,6,7).

What are the key properties of 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 690.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).