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

IUPAC5-[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
SMILESFc1ccc(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
InChIInChI=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)
InChIKeyJCZSSFVPPCOUGS-UHFFFAOYSA-N
MW957.87 g/mol
LogP9.05
Rot. Bonds6

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 Name5-[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 CID158880789
Molecular FormulaC48H34F7N13O2
Molecular Weight957.87 g/mol
Exact Mass957.28
IUPAC Name5-[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
SMILESFc1ccc(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
InChIInChI=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)
InChIKeyJCZSSFVPPCOUGS-UHFFFAOYSA-N
XLogP9.05
TPSA167.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.87
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

4-((2-(5-fluoro-1H-indol-4-yl)-4-morpholinopyrido[3,2-d]pyrimidin-6-yl)methyl)morpholine
CID 53378900
4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
CID 118710799
US10202370, Example 028
CID 90466231
US10214519, Example 260
CID 134361737
US10214519, Example 370
CID 134361777
US10214519, Example 390
CID 134361865
US10214519, Example 394
CID 134361934
US10214519, Example 206
CID 134371900
US10214519, Example 208
CID 134371901
US10214519, Example 209
CID 134371902
US10214519, Example 210
CID 134371904
US10214519, Example 211
CID 134371905

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).