2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31ClFN5O3 — CID 174352050

About 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174352050) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174352050
• Molecular Formula: C32H31ClFN5O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC[C@H](c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)C1
• InChI: InChI=1S/C32H31ClFN5O3/c1-2-22(23-8-7-20(33)15-25(23)34)24-4-3-5-27-31(24)36-30-18-37(11-12-38(27)30)17-29-35-26-9-6-19(32(40)41)14-28(26)39(29)16-21-10-13-42-21/h3-9,14-15,21-22H,2,10-13,16-18H2,1H3,(H,40,41)/t21-,22+/m0/s1
• InChIKey: MEMUSICBXSNXDK-FCHUYYIVSA-N
• XLogP: 6.22
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 174352050) is 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC[C@H](c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)C1.

What is the InChIKey of 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MEMUSICBXSNXDK-FCHUYYIVSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-2-22(23-8-7-20(33)15-25(23)34)24-4-3-5-27-31(24)36-30-18-37(11-12-38(27)30)17-29-35-26-9-6-19(32(40)41)14-28(26)39(29)16-21-10-13-42-21/h3-9,14-15,21-22H,2,10-13,16-18H2,1H3,(H,40,41)/t21-,22+/m0/s1.

What are the key properties of 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.08 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[(1S)-1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174352050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).