2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid

C19H28F3N5O4 — CID 155832857

About 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid

2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 155832857) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155832857
• Molecular Formula: C19H28F3N5O4
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
• SMILES: COCCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5O2.C2HF3O2/c1-20-7-5-18-17(20)13-22-6-4-16(24-9-8-23-3)15(22)10-14-11-19-21(2)12-14;3-2(4,5)1(6)7/h5,7,11-12,15-16H,4,6,8-10,13H2,1-3H3;(H,6,7)/t15-,16-;/m0./s1
• InChIKey: QXAPSGIGZSNXGV-MOGJOVFKSA-N
• XLogP: 1.64
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid (CID 155832857) is 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is QXAPSGIGZSNXGV-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-20-7-5-18-17(20)13-22-6-4-16(24-9-8-23-3)15(22)10-14-11-19-21(2)12-14;3-2(4,5)1(6)7/h5,7,11-12,15-16H,4,6,8-10,13H2,1-3H3;(H,6,7)/t15-,16-;/m0./s1.

What are the key properties of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid?

2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 447.46 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).