5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile

C24H17F2N7O — CID 134361934

IUPAC5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile
SMILESN#Cc1ncc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)[nH]1
InChIInChI=1S/C24H17F2N7O/c25-16-1-2-17(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/h1-4,9-10,12-13H,5-8H2,(H,29,31)
InChIKeyOYJKORFKVLJWED-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.95
Rot. Bonds3

About 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile

5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile (PubChem CID 134361934) has the molecular formula C24H17F2N7O and a molecular weight of 457.44 g/mol. Its IUPAC name is 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile
PubChem CID134361934
Molecular FormulaC24H17F2N7O
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Name5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile
SMILESN#Cc1ncc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)[nH]1
InChIInChI=1S/C24H17F2N7O/c25-16-1-2-17(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/h1-4,9-10,12-13H,5-8H2,(H,29,31)
InChIKeyOYJKORFKVLJWED-UHFFFAOYSA-N
XLogP3.95
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
CID 134371746
4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371782
4-[7-bromo-2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)benzimidazol-5-yl]morpholine
CID 134361727
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-oxazol-2-yl)benzimidazol-5-yl]morpholine
CID 134371934
1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-yl-2-propylbenzimidazole-4-carboxamide
CID 134361708
1-(5-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134362140
4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(2-methyl-1H-imidazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371938
4-[3-(5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371788
4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371941
methyl 1-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362241
4-[2-ethyl-3-(8-fluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
CID 134371926
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106

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?
The IUPAC name of 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile (CID 134361934) is 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile is 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?
The InChIKey is OYJKORFKVLJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O/c25-16-1-2-17(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/h1-4,9-10,12-13H,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?
5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile has a molecular weight of 457.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 134361934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).