4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile

C42H28BrF8N13 — CID 157440709

IUPAC4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile
SMILESCN(c1cc2c(cn1)ncn2C)c1c(F)cc(C#N)cc1F.Cn1cnc2cnc(Nc3c(F)cc(C#N)cc3F)cc21.N#Cc1cc(F)c(N)c(F)c1.Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H11F2N5.C14H9F2N5.C7H4F2N2.C6H4BrF2N/c1-21-8-20-12-7-19-14(5-13(12)21)22(2)15-10(16)3-9(6-18)4-11(15)17;1-21-7-19-11-6-18-13(4-12(11)21)20-14-9(15)2-8(5-17)3-10(14)16;8-5-1-4(3-10)2-6(9)7(5)11;7-3-1-4(8)6(10)5(9)2-3/h3-5,7-8H,1-2H3;2-4,6-7H,1H3,(H,18,20);1-2H,11H2;1-2H,10H2
InChIKeyBRQHFNBNOISOLE-UHFFFAOYSA-N
MW946.66 g/mol
LogP9.48
Rot. Bonds4

About 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile

4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile (PubChem CID 157440709) has the molecular formula C42H28BrF8N13 and a molecular weight of 946.66 g/mol. Its IUPAC name is 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile
PubChem CID157440709
Molecular FormulaC42H28BrF8N13
Molecular Weight946.66 g/mol
Exact Mass945.16
IUPAC Name4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile
SMILESCN(c1cc2c(cn1)ncn2C)c1c(F)cc(C#N)cc1F.Cn1cnc2cnc(Nc3c(F)cc(C#N)cc3F)cc21.N#Cc1cc(F)c(N)c(F)c1.Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H11F2N5.C14H9F2N5.C7H4F2N2.C6H4BrF2N/c1-21-8-20-12-7-19-14(5-13(12)21)22(2)15-10(16)3-9(6-18)4-11(15)17;1-21-7-19-11-6-18-13(4-12(11)21)20-14-9(15)2-8(5-17)3-10(14)16;8-5-1-4(3-10)2-6(9)7(5)11;7-3-1-4(8)6(10)5(9)2-3/h3-5,7-8H,1-2H3;2-4,6-7H,1H3,(H,18,20);1-2H,11H2;1-2H,10H2
InChIKeyBRQHFNBNOISOLE-UHFFFAOYSA-N
XLogP9.48
TPSA200.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.66
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile (CID 157440709) is 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile is CN(c1cc2c(cn1)ncn2C)c1c(F)cc(C#N)cc1F.Cn1cnc2cnc(Nc3c(F)cc(C#N)cc3F)cc21.N#Cc1cc(F)c(N)c(F)c1.Nc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile?
The InChIKey is BRQHFNBNOISOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5.C14H9F2N5.C7H4F2N2.C6H4BrF2N/c1-21-8-20-12-7-19-14(5-13(12)21)22(2)15-10(16)3-9(6-18)4-11(15)17;1-21-7-19-11-6-18-13(4-12(11)21)20-14-9(15)2-8(5-17)3-10(14)16;8-5-1-4(3-10)2-6(9)7(5)11;7-3-1-4(8)6(10)5(9)2-3/h3-5,7-8H,1-2H3;2-4,6-7H,1H3,(H,18,20);1-2H,11H2;1-2H,10H2.
What are the key properties of 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile?
4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile has a molecular weight of 946.66 g/mol, XLogP of 9.48, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-difluorobenzonitrile;4-bromo-2,6-difluoroaniline;3,5-difluoro-4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile;3,5-difluoro-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzonitrile is sourced from PubChem (CID 157440709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).