(2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid

C27H32N8O4 — CID 170168400

About (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid (PubChem CID 170168400) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 170168400
• Molecular Formula: C27H32N8O4
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.25
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2ncc(Cc3cccc4c3OCC4)n2n1
• InChI: InChI=1S/C27H32N8O4/c1-32-10-3-6-21(32)17-39-26-30-25(33-11-12-34(27(36)37)20(16-33)7-9-28)24-29-15-22(35(24)31-26)14-19-5-2-4-18-8-13-38-23(18)19/h2,4-5,15,20-21H,3,6-8,10-14,16-17H2,1H3,(H,36,37)/t20-,21-/m0/s1
• InChIKey: IVZLNMNLRZRRRQ-SFTDATJTSA-N
• XLogP: 2.21
• TPSA: 132.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid (CID 170168400) is (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2ncc(Cc3cccc4c3OCC4)n2n1.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is IVZLNMNLRZRRRQ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-32-10-3-6-21(32)17-39-26-30-25(33-11-12-34(27(36)37)20(16-33)7-9-28)24-29-15-22(35(24)31-26)14-19-5-2-4-18-8-13-38-23(18)19/h2,4-5,15,20-21H,3,6-8,10-14,16-17H2,1H3,(H,36,37)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 532.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[7-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170168400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).