N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H32F3N5O4 — CID 44536283

About N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536283) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536283
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cnc(C)cn3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O2.C2HF3O2/c1-4-11-26-15-21-7-10-23(29-16-21)22-8-5-20(6-9-22)18-30(12-13-32-3)25(31)24-17-27-19(2)14-28-24;3-2(4,5)1(6)7/h5-10,14,16-17,26H,4,11-13,15,18H2,1-3H3;(H,6,7)
• InChIKey: ZYLLSLWXOIKSNX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536283) is N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cnc(C)cn3)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZYLLSLWXOIKSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.C2HF3O2/c1-4-11-26-15-21-7-10-23(29-16-21)22-8-5-20(6-9-22)18-30(12-13-32-3)25(31)24-17-27-19(2)14-28-24;3-2(4,5)1(6)7/h5-10,14,16-17,26H,4,11-13,15,18H2,1-3H3;(H,6,7).

What are the key properties of N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.58 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-methyl-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).