2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H33FN4O5 — CID 167451473

About 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167451473) has the molecular formula C34H33FN4O5 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167451473
• Molecular Formula: C34H33FN4O5
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.24
• IUPAC Name: 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: NC(=O)c1ccc([C@H]2C=Cc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C34H33FN4O5/c35-27-16-22(33(36)40)4-7-26(27)30-9-6-21-2-1-3-25(32(21)44-30)20-10-13-38(14-11-20)19-31-37-28-8-5-23(34(41)42)17-29(28)39(31)18-24-12-15-43-24/h1-9,16-17,20,24,30H,10-15,18-19H2,(H2,36,40)(H,41,42)/t24-,30+/m0/s1
• InChIKey: HLBLETZLJSVSRM-QABMSTFYSA-N
• XLogP: 5.29
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167451473) is 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is NC(=O)c1ccc([C@H]2C=Cc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HLBLETZLJSVSRM-QABMSTFYSA-N. The full InChI is InChI=1S/C34H33FN4O5/c35-27-16-22(33(36)40)4-7-26(27)30-9-6-21-2-1-3-25(32(21)44-30)20-10-13-38(14-11-20)19-31-37-28-8-5-23(34(41)42)17-29(28)39(31)18-24-12-15-43-24/h1-9,16-17,20,24,30H,10-15,18-19H2,(H2,36,40)(H,41,42)/t24-,30+/m0/s1.

What are the key properties of 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167451473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).