6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile

C39H31BrF2N10 — CID 157075572

IUPAC6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
SMILESCN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F.Cn1cnc2ccc(Br)cc21.Cn1cnc2ccc(Nc3ccc(C#N)cc3F)cc21
InChIInChI=1S/C16H13FN4.C15H11FN4.C8H7BrN2/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17;1-20-9-18-14-5-3-11(7-15(14)20)19-13-4-2-10(8-17)6-12(13)16;1-11-5-10-7-3-2-6(9)4-8(7)11/h3-8,10H,1-2H3;2-7,9,19H,1H3;2-5H,1H3
InChIKeyACXZBAVFVLWTSS-UHFFFAOYSA-N
MW757.65 g/mol
LogP9.02
Rot. Bonds4

About 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile

6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile (PubChem CID 157075572) has the molecular formula C39H31BrF2N10 and a molecular weight of 757.65 g/mol. Its IUPAC name is 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
PubChem CID157075572
Molecular FormulaC39H31BrF2N10
Molecular Weight757.65 g/mol
Exact Mass756.19
IUPAC Name6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
SMILESCN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F.Cn1cnc2ccc(Br)cc21.Cn1cnc2ccc(Nc3ccc(C#N)cc3F)cc21
InChIInChI=1S/C16H13FN4.C15H11FN4.C8H7BrN2/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17;1-20-9-18-14-5-3-11(7-15(14)20)19-13-4-2-10(8-17)6-12(13)16;1-11-5-10-7-3-2-6(9)4-8(7)11/h3-8,10H,1-2H3;2-7,9,19H,1H3;2-5H,1H3
InChIKeyACXZBAVFVLWTSS-UHFFFAOYSA-N
XLogP9.02
TPSA116.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.65
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The IUPAC name of 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile (CID 157075572) is 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The canonical SMILES for 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile is CN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F.Cn1cnc2ccc(Br)cc21.Cn1cnc2ccc(Nc3ccc(C#N)cc3F)cc21.
What is the InChIKey of 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The InChIKey is ACXZBAVFVLWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4.C15H11FN4.C8H7BrN2/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17;1-20-9-18-14-5-3-11(7-15(14)20)19-13-4-2-10(8-17)6-12(13)16;1-11-5-10-7-3-2-6(9)4-8(7)11/h3-8,10H,1-2H3;2-7,9,19H,1H3;2-5H,1H3.
What are the key properties of 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile has a molecular weight of 757.65 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 157075572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).