2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H29ClFN3O5 — CID 170972926

About 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170972926) has the molecular formula C33H29ClFN3O5 and a molecular weight of 602.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170972926
• Molecular Formula: C33H29ClFN3O5
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.18
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-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(c4ccccc4OCc4ccc(Cl)c5cc(F)oc45)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H29ClFN3O5/c34-26-7-5-22(32-25(26)16-30(35)43-32)19-42-29-4-2-1-3-24(29)20-9-12-37(13-10-20)18-31-36-27-8-6-21(33(39)40)15-28(27)38(31)17-23-11-14-41-23/h1-9,15-16,23H,10-14,17-19H2,(H,39,40)/t23-/m0/s1
• InChIKey: KYYCJPJEVNPPOU-QHCPKHFHSA-N
• XLogP: 6.93
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170972926) is 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-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-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-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(c4ccccc4OCc4ccc(Cl)c5cc(F)oc45)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is KYYCJPJEVNPPOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H29ClFN3O5/c34-26-7-5-22(32-25(26)16-30(35)43-32)19-42-29-4-2-1-3-24(29)20-9-12-37(13-10-20)18-31-36-27-8-6-21(33(39)40)15-28(27)38(31)17-23-11-14-41-23/h1-9,15-16,23H,10-14,17-19H2,(H,39,40)/t23-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 602.06 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170972926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).