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

C31H29ClFN5O3 — CID 171826903

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

2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171826903) has the molecular formula C31H29ClFN5O3 and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171826903
• Molecular Formula: C31H29ClFN5O3
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@@H]1c2nc3c(Cc4ccc(Cl)cc4F)cccc3n2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C31H29ClFN5O3/c1-18-30-35-29-20(13-19-5-7-22(32)15-24(19)33)3-2-4-26(29)37(30)11-10-36(18)17-28-34-25-8-6-21(31(39)40)14-27(25)38(28)16-23-9-12-41-23/h2-8,14-15,18,23H,9-13,16-17H2,1H3,(H,39,40)/t18-,23+/m1/s1
• InChIKey: BTXHQXNYGZPEAD-JPYJTQIMSA-N
• XLogP: 5.83
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171826903) is 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@@H]1c2nc3c(Cc4ccc(Cl)cc4F)cccc3n2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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 BTXHQXNYGZPEAD-JPYJTQIMSA-N. The full InChI is InChI=1S/C31H29ClFN5O3/c1-18-30-35-29-20(13-19-5-7-22(32)15-24(19)33)3-2-4-26(29)37(30)11-10-36(18)17-28-34-25-8-6-21(31(39)40)14-27(25)38(28)16-23-9-12-41-23/h2-8,14-15,18,23H,9-13,16-17H2,1H3,(H,39,40)/t18-,23+/m1/s1.

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

2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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 574.06 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-9-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-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 171826903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).