2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole

C35H24BrF6N7 — CID 163674946

IUPAC2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole
SMILESFc1cc2c(cc1F)N=CC2.Fc1ccc2nc(-n3cnc4cc(F)c(F)cc43)n(C3CC3)c2c1.Fc1ccc2nc(Br)n(C3CC3)c2c1
InChIInChI=1S/C17H11F3N4.C10H8BrFN2.C8H5F2N/c18-9-1-4-13-16(5-9)24(10-2-3-10)17(22-13)23-8-21-14-6-11(19)12(20)7-15(14)23;11-10-13-8-4-1-6(12)5-9(8)14(10)7-2-3-7;9-6-3-5-1-2-11-8(5)4-7(6)10/h1,4-8,10H,2-3H2;1,4-5,7H,2-3H2;2-4H,1H2
InChIKeyJFVNYZNVLKXDJU-UHFFFAOYSA-N
MW736.52 g/mol
LogP9.62
Rot. Bonds3

About 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole

2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole (PubChem CID 163674946) has the molecular formula C35H24BrF6N7 and a molecular weight of 736.52 g/mol. Its IUPAC name is 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole.

Molecular Properties

Compound Name2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole
PubChem CID163674946
Molecular FormulaC35H24BrF6N7
Molecular Weight736.52 g/mol
Exact Mass735.12
IUPAC Name2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole
SMILESFc1cc2c(cc1F)N=CC2.Fc1ccc2nc(-n3cnc4cc(F)c(F)cc43)n(C3CC3)c2c1.Fc1ccc2nc(Br)n(C3CC3)c2c1
InChIInChI=1S/C17H11F3N4.C10H8BrFN2.C8H5F2N/c18-9-1-4-13-16(5-9)24(10-2-3-10)17(22-13)23-8-21-14-6-11(19)12(20)7-15(14)23;11-10-13-8-4-1-6(12)5-9(8)14(10)7-2-3-7;9-6-3-5-1-2-11-8(5)4-7(6)10/h1,4-8,10H,2-3H2;1,4-5,7H,2-3H2;2-4H,1H2
InChIKeyJFVNYZNVLKXDJU-UHFFFAOYSA-N
XLogP9.62
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.52
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole?
The IUPAC name of 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole (CID 163674946) is 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole.
What is the SMILES notation for 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole?
The canonical SMILES for 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole is Fc1cc2c(cc1F)N=CC2.Fc1ccc2nc(-n3cnc4cc(F)c(F)cc43)n(C3CC3)c2c1.Fc1ccc2nc(Br)n(C3CC3)c2c1.
What is the InChIKey of 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole?
The InChIKey is JFVNYZNVLKXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4.C10H8BrFN2.C8H5F2N/c18-9-1-4-13-16(5-9)24(10-2-3-10)17(22-13)23-8-21-14-6-11(19)12(20)7-15(14)23;11-10-13-8-4-1-6(12)5-9(8)14(10)7-2-3-7;9-6-3-5-1-2-11-8(5)4-7(6)10/h1,4-8,10H,2-3H2;1,4-5,7H,2-3H2;2-4H,1H2.
What are the key properties of 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole?
2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole has a molecular weight of 736.52 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclopropyl-6-fluorobenzimidazole;1-cyclopropyl-2-(5,6-difluorobenzimidazol-1-yl)-6-fluorobenzimidazole;5,6-difluoro-3H-indole is sourced from PubChem (CID 163674946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).