ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

C28H27FN4O3 — CID 139085736

About ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (PubChem CID 139085736) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
• PubChem CID: 139085736
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)nc(-c1cncc(-c3ccc(F)cc3)c1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C28H27FN4O3/c1-2-36-28(35)20-8-11-25-24(16-20)31-27(33(25)14-4-13-32-12-3-5-26(32)34)22-15-21(17-30-18-22)19-6-9-23(29)10-7-19/h6-11,15-18H,2-5,12-14H2,1H3
• InChIKey: UIUUYXCCWBLXIK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?

The IUPAC name of ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (CID 139085736) is ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1cncc(-c3ccc(F)cc3)c1)n2CCCN1CCCC1=O.

What is the InChIKey of ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?

The InChIKey is UIUUYXCCWBLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-2-36-28(35)20-8-11-25-24(16-20)31-27(33(25)14-4-13-32-12-3-5-26(32)34)22-15-21(17-30-18-22)19-6-9-23(29)10-7-19/h6-11,15-18H,2-5,12-14H2,1H3.

What are the key properties of ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?

ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-(4-fluorophenyl)-3-pyridinyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 139085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).