4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide

C20H15FN4O — CID 25251187

IUPAC4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1cccc1/C=N/NC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C20H15FN4O/c1-14-5-2-3-7-19(14)25-10-4-6-16(25)13-23-24-20(26)17-9-8-15(12-22)11-18(17)21/h2-11,13H,1H3,(H,24,26)/b23-13+
InChIKeyJBIMZTCRKGXJEC-YDZHTSKRSA-N
MW346.37 g/mol
LogP3.56
Rot. Bonds4

About 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide

4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 25251187) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID25251187
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1cccc1/C=N/NC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C20H15FN4O/c1-14-5-2-3-7-19(14)25-10-4-6-16(25)13-23-24-20(26)17-9-8-15(12-22)11-18(17)21/h2-11,13H,1H3,(H,24,26)/b23-13+
InChIKeyJBIMZTCRKGXJEC-YDZHTSKRSA-N
XLogP3.56
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

4-cyano-2-fluoro-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 1244627
4-cyano-2-fluoro-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 5452926
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
CID 4234264
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 5457788
N-[[2-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 1282046
ethyl 2-[3-[[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 4681573
ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate
CID 58305595
4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide
CID 4013388
4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
CID 3953048
4-cyano-2-fluoro-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 7341169
2-fluoro-N-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9214901
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 25251187) is 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide is Cc1ccccc1-n1cccc1/C=N/NC(=O)c1ccc(C#N)cc1F.
What is the InChIKey of 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is JBIMZTCRKGXJEC-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15FN4O/c1-14-5-2-3-7-19(14)25-10-4-6-16(25)13-23-24-20(26)17-9-8-15(12-22)11-18(17)21/h2-11,13H,1H3,(H,24,26)/b23-13+.
What are the key properties of 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide?
4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 346.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 25251187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).