4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide

C33H32FN7O3 — CID 22041356

About 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide (PubChem CID 22041356) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide
• PubChem CID: 22041356
• Molecular Formula: C33H32FN7O3
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.26
• IUPAC Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCCN5CCCC5=O)c4)ccc3n2C)cc1-c1ccnc(F)c1
• InChI: InChI=1S/C33H32FN7O3/c1-21-6-7-23(18-26(21)22-10-13-36-30(34)17-22)38-33-39-27-19-24(8-9-29(27)40(33)2)44-25-11-14-35-28(20-25)32(43)37-12-4-16-41-15-3-5-31(41)42/h6-11,13-14,17-20H,3-5,12,15-16H2,1-2H3,(H,37,43)(H,38,39)
• InChIKey: PRTOMSZKFRURGP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide?

The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide (CID 22041356) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCCN5CCCC5=O)c4)ccc3n2C)cc1-c1ccnc(F)c1.

What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide?

The InChIKey is PRTOMSZKFRURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-21-6-7-23(18-26(21)22-10-13-36-30(34)17-22)38-33-39-27-19-24(8-9-29(27)40(33)2)44-25-11-14-35-28(20-25)32(43)37-12-4-16-41-15-3-5-31(41)42/h6-11,13-14,17-20H,3-5,12,15-16H2,1-2H3,(H,37,43)(H,38,39).

What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide?

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide has a molecular weight of 593.66 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 22041356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).