2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H29ClFN3O5 — CID 166935225

About 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166935225) has the molecular formula C32H29ClFN3O5 and a molecular weight of 590.05 g/mol. Its IUPAC name is 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166935225
• Molecular Formula: C32H29ClFN3O5
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4cccc5c4O[C@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H29ClFN3O5/c33-21-5-6-24(25(34)15-21)29-18-41-28-3-1-2-23(31(28)42-29)19-8-11-36(12-9-19)17-30-35-26-7-4-20(32(38)39)14-27(26)37(30)16-22-10-13-40-22/h1-8,14-15,22,29H,9-13,16-18H2,(H,38,39)/t22-,29-/m0/s1
• InChIKey: QDGVHDHFJIDVJE-ZTOMLWHTSA-N
• XLogP: 6.12
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166935225) is 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cccc5c4O[C@H](c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QDGVHDHFJIDVJE-ZTOMLWHTSA-N. The full InChI is InChI=1S/C32H29ClFN3O5/c33-21-5-6-24(25(34)15-21)29-18-41-28-3-1-2-23(31(28)42-29)19-8-11-36(12-9-19)17-30-35-26-7-4-20(32(38)39)14-27(26)37(30)16-22-10-13-40-22/h1-8,14-15,22,29H,9-13,16-18H2,(H,38,39)/t22-,29-/m0/s1.

What are the key properties of 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 590.05 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166935225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).