N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C34H39F4N7O3 — CID 145388656

About N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 145388656) has the molecular formula C34H39F4N7O3 and a molecular weight of 669.72 g/mol. Its IUPAC name is N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 145388656
• Molecular Formula: C34H39F4N7O3
• Molecular Weight: 669.72 g/mol
• Exact Mass: 669.31
• IUPAC Name: N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1Cc1c(-c2nc3cc(F)ccc3n2CC2CC(F)CN2C=O)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C34H39F4N7O3/c1-4-27(42-33(47)18(2)39-3)34(48)44-15-22(38)9-23(44)13-26-25-7-5-19(35)11-28(25)40-31(26)32-41-29-12-20(36)6-8-30(29)45(32)16-24-10-21(37)14-43(24)17-46/h5-8,11-12,17-18,21-24,27,39-40H,4,9-10,13-16H2,1-3H3,(H,42,47)
• InChIKey: LFOGNFOXLUXPAT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 115.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.72
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 145388656) is N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1Cc1c(-c2nc3cc(F)ccc3n2CC2CC(F)CN2C=O)[nH]c2cc(F)ccc12.

What is the InChIKey of N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is LFOGNFOXLUXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N7O3/c1-4-27(42-33(47)18(2)39-3)34(48)44-15-22(38)9-23(44)13-26-25-7-5-19(35)11-28(25)40-31(26)32-41-29-12-20(36)6-8-30(29)45(32)16-24-10-21(37)14-43(24)17-46/h5-8,11-12,17-18,21-24,27,39-40H,4,9-10,13-16H2,1-3H3,(H,42,47).

What are the key properties of N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 669.72 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 145388656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).