ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6 — CID 155829992

About ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829992) has the molecular formula C21H24F6N4O6 and a molecular weight of 542.43 g/mol. Its IUPAC name is ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829992
• Molecular Formula: C21H24F6N4O6
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.16
• IUPAC Name: ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)C1CN(Cc2ccccn2)Cc2ncn(CC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4O2.2C2HF3O2/c1-3-21-12-19-15-11-20(9-13-7-5-6-8-18-13)10-14(16(15)21)17(22)23-4-2;2*3-2(4,5)1(6)7/h5-8,12,14H,3-4,9-11H2,1-2H3;2*(H,6,7)
• InChIKey: CWZFOUQZJXYXIO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 134.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155829992) is ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)C1CN(Cc2ccccn2)Cc2ncn(CC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CWZFOUQZJXYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.2C2HF3O2/c1-3-21-12-19-15-11-20(9-13-7-5-6-8-18-13)10-14(16(15)21)17(22)23-4-2;2*3-2(4,5)1(6)7/h5-8,12,14H,3-4,9-11H2,1-2H3;2*(H,6,7).

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

ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-ethyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).