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

C31H31FN6O4 — CID 175368032

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

2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175368032) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175368032
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: C[C@@H](c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
• InChI: InChI=1S/C31H31FN6O4/c1-20(30-34-26-8-7-22(31(39)40)16-27(26)38(30)18-24-9-14-41-24)36-10-12-37(13-11-36)28-3-2-4-29(35-28)42-19-23-6-5-21(17-33)15-25(23)32/h2-8,15-16,20,24H,9-14,18-19H2,1H3,(H,39,40)/t20-,24?/m0/s1
• InChIKey: JYBJREJXXIUHTQ-QHELBMECSA-N
• XLogP: 4.39
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175368032) is 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is C[C@@H](c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.

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

The InChIKey is JYBJREJXXIUHTQ-QHELBMECSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-20(30-34-26-8-7-22(31(39)40)16-27(26)38(30)18-24-9-14-41-24)36-10-12-37(13-11-36)28-3-2-4-29(35-28)42-19-23-6-5-21(17-33)15-25(23)32/h2-8,15-16,20,24H,9-14,18-19H2,1H3,(H,39,40)/t20-,24?/m0/s1.

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

2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175368032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).