2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

C34H32BrFN8O — CID 164713882

About 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 164713882) has the molecular formula C34H32BrFN8O and a molecular weight of 667.59 g/mol. Its IUPAC name is 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 164713882
• Molecular Formula: C34H32BrFN8O
• Molecular Weight: 667.59 g/mol
• Exact Mass: 666.19
• IUPAC Name: 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(F)c4)c(Br)c3)[nH]c2c1
• InChI: InChI=1S/C34H32BrFN8O/c1-17(2)39-31(37)19-5-10-26-28(14-19)43-33(41-26)21-7-12-30(24(35)13-21)45-22-8-9-23(25(36)16-22)34-42-27-11-6-20(15-29(27)44-34)32(38)40-18(3)4/h5-18H,1-4H3,(H2,37,39)(H2,38,40)(H,41,43)(H,42,44)
• InChIKey: DYKVIJKVWJKNCB-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 138.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 164713882) is 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(F)c4)c(Br)c3)[nH]c2c1.

What is the InChIKey of 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is DYKVIJKVWJKNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrFN8O/c1-17(2)39-31(37)19-5-10-26-28(14-19)43-33(41-26)21-7-12-30(24(35)13-21)45-22-8-9-23(25(36)16-22)34-42-27-11-6-20(15-29(27)44-34)32(38)40-18(3)4/h5-18H,1-4H3,(H2,37,39)(H2,38,40)(H,41,43)(H,42,44).

What are the key properties of 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 667.59 g/mol, XLogP of 8.11, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[3-fluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 164713882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).