2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H23ClF2N4O4 — CID 155190742

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190742) has the molecular formula C30H23ClF2N4O4 and a molecular weight of 576.99 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155190742
• Molecular Formula: C30H23ClF2N4O4
• Molecular Weight: 576.99 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H23ClF2N4O4/c31-21-5-3-20(24(33)14-21)16-41-30-34-9-7-25(36-30)18-2-1-17(23(32)11-18)13-28-35-26-6-4-19(29(38)39)12-27(26)37(28)15-22-8-10-40-22/h1-7,9,11-12,14,22H,8,10,13,15-16H2,(H,38,39)/t22-/m0/s1
• InChIKey: CCKAXGQZLFPJNB-QFIPXVFZSA-N
• XLogP: 6.08
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.99
LogP ≤ 5	6.08
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-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190742) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is CCKAXGQZLFPJNB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H23ClF2N4O4/c31-21-5-3-20(24(33)14-21)16-41-30-34-9-7-25(36-30)18-2-1-17(23(32)11-18)13-28-35-26-6-4-19(29(38)39)12-27(26)37(28)15-22-8-10-40-22/h1-7,9,11-12,14,22H,8,10,13,15-16H2,(H,38,39)/t22-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 576.99 g/mol, XLogP of 6.08, 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-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).