2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile

C22H16BrFN4O2 — CID 53329802

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3c[nH]c4ccc(F)cc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H16BrFN4O2/c1-29-20-6-11(5-17(23)21(20)30-2)13-8-19(28-22(26)15(13)9-25)16-10-27-18-4-3-12(24)7-14(16)18/h3-8,10,27H,1-2H3,(H2,26,28)
InChIKeyJDYXHAROOWUONX-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.27
Rot. Bonds4

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile (PubChem CID 53329802) has the molecular formula C22H16BrFN4O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile
PubChem CID53329802
Molecular FormulaC22H16BrFN4O2
Molecular Weight467.30 g/mol
Exact Mass466.04
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3c[nH]c4ccc(F)cc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H16BrFN4O2/c1-29-20-6-11(5-17(23)21(20)30-2)13-8-19(28-22(26)15(13)9-25)16-10-27-18-4-3-12(24)7-14(16)18/h3-8,10,27H,1-2H3,(H2,26,28)
InChIKeyJDYXHAROOWUONX-UHFFFAOYSA-N
XLogP5.27
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile (CID 53329802) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile is COc1cc(-c2cc(-c3c[nH]c4ccc(F)cc34)nc(N)c2C#N)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile?
The InChIKey is JDYXHAROOWUONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN4O2/c1-29-20-6-11(5-17(23)21(20)30-2)13-8-19(28-22(26)15(13)9-25)16-10-27-18-4-3-12(24)7-14(16)18/h3-8,10,27H,1-2H3,(H2,26,28).
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile has a molecular weight of 467.30 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 53329802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).