3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide

C27H25BrClFN4O4 — CID 58324175

About 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide

3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 58324175) has the molecular formula C27H25BrClFN4O4 and a molecular weight of 603.88 g/mol. Its IUPAC name is 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 58324175
• Molecular Formula: C27H25BrClFN4O4
• Molecular Weight: 603.88 g/mol
• Exact Mass: 602.07
• IUPAC Name: 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: O=C(CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21)NCc1ccccn1
• InChI: InChI=1S/C27H25BrClFN4O4/c28-18-5-4-17(22(29)12-18)11-21-20(24(36)15-38-10-9-35)13-23-27(26(21)30)33-16-34(23)8-6-25(37)32-14-19-3-1-2-7-31-19/h1-5,7,12-13,16,35H,6,8-11,14-15H2,(H,32,37)
• InChIKey: IWLYZDTUHNOHNS-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.88
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 58324175) is 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide is O=C(CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21)NCc1ccccn1.

What is the InChIKey of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is IWLYZDTUHNOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClFN4O4/c28-18-5-4-17(22(29)12-18)11-21-20(24(36)15-38-10-9-35)13-23-27(26(21)30)33-16-34(23)8-6-25(37)32-14-19-3-1-2-7-31-19/h1-5,7,12-13,16,35H,6,8-11,14-15H2,(H,32,37).

What are the key properties of 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide?

3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 603.88 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-bromo-2-chlorophenyl)methyl]-4-fluoro-6-[2-(2-hydroxyethoxy)acetyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 58324175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).