2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H32FN5O4 — CID 168866551

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 168866551) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 168866551
• Molecular Formula: C33H32FN5O4
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C=Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C33H32FN5O4/c1-2-22-15-25(33(40)41)16-29-32(22)37-30(39(29)18-26-10-13-42-26)19-38-11-8-23(9-12-38)28-4-3-5-31(36-28)43-20-24-7-6-21(17-35)14-27(24)34/h2-7,14-16,23,26H,1,8-13,18-20H2,(H,40,41)/t26-/m0/s1
• InChIKey: OOZVEUYZRSAHLP-SANMLTNESA-N
• XLogP: 5.53
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 168866551) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C=Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is OOZVEUYZRSAHLP-SANMLTNESA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-2-22-15-25(33(40)41)16-29-32(22)37-30(39(29)18-26-10-13-42-26)19-38-11-8-23(9-12-38)28-4-3-5-31(36-28)43-20-24-7-6-21(17-35)14-27(24)34/h2-7,14-16,23,26H,1,8-13,18-20H2,(H,40,41)/t26-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.65 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168866551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).