4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide

C17H13Cl3N6O — CID 5098964

IUPAC4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide
SMILESCC(=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H13Cl3N6O/c1-9(10-2-4-11(5-3-10)26-7-6-22-8-26)24-25-17(27)15-12(18)14(21)13(19)16(20)23-15/h2-8H,1H3,(H2,21,23)(H,25,27)
InChIKeyACIJYBUBBHFWBM-UHFFFAOYSA-N
MW423.69 g/mol
LogP3.96
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide (PubChem CID 5098964) has the molecular formula C17H13Cl3N6O and a molecular weight of 423.69 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide
PubChem CID5098964
Molecular FormulaC17H13Cl3N6O
Molecular Weight423.69 g/mol
Exact Mass422.02
IUPAC Name4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide
SMILESCC(=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H13Cl3N6O/c1-9(10-2-4-11(5-3-10)26-7-6-22-8-26)24-25-17(27)15-12(18)14(21)13(19)16(20)23-15/h2-8H,1H3,(H2,21,23)(H,25,27)
InChIKeyACIJYBUBBHFWBM-UHFFFAOYSA-N
XLogP3.96
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide (CID 5098964) is 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide is CC(=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide?
The InChIKey is ACIJYBUBBHFWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N6O/c1-9(10-2-4-11(5-3-10)26-7-6-22-8-26)24-25-17(27)15-12(18)14(21)13(19)16(20)23-15/h2-8H,1H3,(H2,21,23)(H,25,27).
What are the key properties of 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide has a molecular weight of 423.69 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 5098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).