6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile

C20H13Br2F3N6 — CID 88556401

IUPAC6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1c(Br)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C20H13Br2F3N6/c1-10-13(9-26)19(28-12-5-3-2-4-6-12)29-18(27)16(10)30-31-17-14(20(23,24)25)7-11(21)8-15(17)22/h2-8H,1H3,(H3,27,28,29)/b31-30+
InChIKeyMXXNLOIBOFHXCM-NVQSTNCTSA-N
MW554.17 g/mol
LogP7.55
Rot. Bonds4

About 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile

6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 88556401) has the molecular formula C20H13Br2F3N6 and a molecular weight of 554.17 g/mol. Its IUPAC name is 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
PubChem CID88556401
Molecular FormulaC20H13Br2F3N6
Molecular Weight554.17 g/mol
Exact Mass551.95
IUPAC Name6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1c(Br)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C20H13Br2F3N6/c1-10-13(9-26)19(28-12-5-3-2-4-6-12)29-18(27)16(10)30-31-17-14(20(23,24)25)7-11(21)8-15(17)22/h2-8H,1H3,(H3,27,28,29)/b31-30+
InChIKeyMXXNLOIBOFHXCM-NVQSTNCTSA-N
XLogP7.55
TPSA99.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile (CID 88556401) is 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile is Cc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1c(Br)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is MXXNLOIBOFHXCM-NVQSTNCTSA-N. The full InChI is InChI=1S/C20H13Br2F3N6/c1-10-13(9-26)19(28-12-5-3-2-4-6-12)29-18(27)16(10)30-31-17-14(20(23,24)25)7-11(21)8-15(17)22/h2-8H,1H3,(H3,27,28,29)/b31-30+.
What are the key properties of 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile?
6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 554.17 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 88556401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).