3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid

C34H35F3N6O4 — CID 169080694

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid (PubChem CID 169080694) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 169080694
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@@H](c1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1)N1CCC(c2cccc(OCc3ccc4cnn(CC(F)(F)F)c4c3)n2)CC1
• InChI: InChI=1S/C34H35F3N6O4/c1-21(32-40-28-8-7-24(33(44)45)16-30(28)42(32)18-26-11-14-46-26)41-12-9-23(10-13-41)27-3-2-4-31(39-27)47-19-22-5-6-25-17-38-43(29(25)15-22)20-34(35,36)37/h2-8,15-17,21,23,26H,9-14,18-20H2,1H3,(H,44,45)/t21-,26-/m0/s1
• InChIKey: KQSMKNNTEGKJDS-LVXARBLLSA-N
• XLogP: 6.35
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid (CID 169080694) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid is C[C@@H](c1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1)N1CCC(c2cccc(OCc3ccc4cnn(CC(F)(F)F)c4c3)n2)CC1.

What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid?

The InChIKey is KQSMKNNTEGKJDS-LVXARBLLSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-21(32-40-28-8-7-24(33(44)45)16-30(28)42(32)18-26-11-14-46-26)41-12-9-23(10-13-41)27-3-2-4-31(39-27)47-19-22-5-6-25-17-38-43(29(25)15-22)20-34(35,36)37/h2-8,15-17,21,23,26H,9-14,18-20H2,1H3,(H,44,45)/t21-,26-/m0/s1.

What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid?

3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 648.69 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[(1S)-1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169080694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).