2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H30FN5O4 — CID 162737872

About 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737872) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737872
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@]1(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)C1
• InChI: InChI=1S/C31H30FN5O4/c1-31(27-3-2-4-29(35-27)41-18-22-6-5-20(15-33)13-24(22)32)10-11-36(19-31)17-28-34-25-8-7-21(30(38)39)14-26(25)37(28)16-23-9-12-40-23/h2-8,13-14,23H,9-12,16-19H2,1H3,(H,38,39)/t23-,31-/m0/s1
• InChIKey: OQYABFFZPLWHRK-FWUCURJTSA-N
• XLogP: 4.67
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737872) is 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@]1(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)C1.

What is the InChIKey of 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is OQYABFFZPLWHRK-FWUCURJTSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-31(27-3-2-4-29(35-27)41-18-22-6-5-20(15-33)13-24(22)32)10-11-36(19-31)17-28-34-25-8-7-21(30(38)39)14-26(25)37(28)16-23-9-12-40-23/h2-8,13-14,23H,9-12,16-19H2,1H3,(H,38,39)/t23-,31-/m0/s1.

What are the key properties of 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).