1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O5S — CID 155828356

About 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828356) has the molecular formula C21H27F6N3O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828356
• Molecular Formula: C21H27F6N3O5S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)COCC1CN(Cc2ccsc2)Cc2ncn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3OS.2C2HF3O2/c1-13(2)9-21-10-15-7-20(6-14-4-5-22-11-14)8-16-17(15)19(3)12-18-16;2*3-2(4,5)1(6)7/h4-5,11-13,15H,6-10H2,1-3H3;2*(H,6,7)
• InChIKey: ZGGKBFCUXWFOFY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828356) is 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)COCC1CN(Cc2ccsc2)Cc2ncn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZGGKBFCUXWFOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.2C2HF3O2/c1-13(2)9-21-10-15-7-20(6-14-4-5-22-11-14)8-16-17(15)19(3)12-18-16;2*3-2(4,5)1(6)7/h4-5,11-13,15H,6-10H2,1-3H3;2*(H,6,7).

What are the key properties of 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-(2-methylpropoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).