5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine

C₄₈H₃₄F₇N₁₃O₂ — CID 158880789

About 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine

5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine (PubChem CID 158880789) has the molecular formula C₄₈H₃₄F₇N₁₃O₂ and a molecular weight of 957.87 g/mol. Its IUPAC name is 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine.

Molecular Properties

• Compound Name: 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine
• PubChem CID: 158880789
• Molecular Formula: C₄₈H₃₄F₇N₁₃O₂
• Molecular Weight: 957.87 g/mol
• Exact Mass: 957.28
• IUPAC Name: 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine
• SMILES: Fc1ccc(F)c2c(-n3cnc4c(-c5cnc(C(F)(F)F)[nH]5)cc(N5CCOCC5)cc43)ccnc12.N#Cc1ncc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)[nH]1
• InChI: InChI=1S/C24H17F5N6O.C24H17F2N7O/c25-15-1-2-16(26)22-20(15)18(3-4-30-22)35-12-32-21-14(17-11-31-23(33-17)24(27,28)29)9-13(10-19(21)35)34-5-7-36-8-6-34;25-16-1-2-17(26)24-22(16)19(3-4-28-24)33-13-30-23-15(18-12-29-21(11-27)31-18)9-14(10-20(23)33)32-5-7-34-8-6-32/h1-4,9-12H,5-8H2,(H,31,33);1-4,9-10,12-13H,5-8H2,(H,29,31)
• InChIKey: JCZSSFVPPCOUGS-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 167.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.87
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine?

The IUPAC name of 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine (CID 158880789) is 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine.

What is the SMILES notation for 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine?

The canonical SMILES for 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine is Fc1ccc(F)c2c(-n3cnc4c(-c5cnc(C(F)(F)F)[nH]5)cc(N5CCOCC5)cc43)ccnc12.N#Cc1ncc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)[nH]1.

What is the InChIKey of 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine?

The InChIKey is JCZSSFVPPCOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N6O.C24H17F2N7O/c25-15-1-2-16(26)22-20(15)18(3-4-30-22)35-12-32-21-14(17-11-31-23(33-17)24(27,28)29)9-13(10-19(21)35)34-5-7-36-8-6-34;25-16-1-2-17(26)24-22(16)19(3-4-28-24)33-13-30-23-15(18-12-29-21(11-27)31-18)9-14(10-20(23)33)32-5-7-34-8-6-32/h1-4,9-12H,5-8H2,(H,31,33);1-4,9-10,12-13H,5-8H2,(H,29,31).

What are the key properties of 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine?

5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine has a molecular weight of 957.87 g/mol, XLogP of 9.05, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine is sourced from PubChem (CID 158880789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158880789 — identifiers, structure, computed properties (public domain)

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