N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

C20H19BrN4O — CID 21370610

IUPACN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1Br
InChIInChI=1S/C20H19BrN4O/c1-13-4-5-18(11-19(13)21)25-14(2)10-17(15(25)3)12-23-24-20(26)16-6-8-22-9-7-16/h4-12H,1-3H3,(H,24,26)/b23-12+
InChIKeySEAXXTJWDPPMOI-FSJBWODESA-N
MW411.30 g/mol
LogP4.32
Rot. Bonds4

About N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 21370610) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID21370610
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC NameN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1Br
InChIInChI=1S/C20H19BrN4O/c1-13-4-5-18(11-19(13)21)25-14(2)10-17(15(25)3)12-23-24-20(26)16-6-8-22-9-7-16/h4-12H,1-3H3,(H,24,26)/b23-12+
InChIKeySEAXXTJWDPPMOI-FSJBWODESA-N
XLogP4.32
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 5347313
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 878941
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126373772
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 25251435
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 21370610) is N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1Br.
What is the InChIKey of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is SEAXXTJWDPPMOI-FSJBWODESA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-13-4-5-18(11-19(13)21)25-14(2)10-17(15(25)3)12-23-24-20(26)16-6-8-22-9-7-16/h4-12H,1-3H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 21370610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).