N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide

C19H17FN4O — CID 126254282

IUPACN-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1ccccn1
InChIInChI=1S/C19H17FN4O/c1-13-11-16(14(2)24(13)18-5-3-4-10-21-18)12-22-23-19(25)15-6-8-17(20)9-7-15/h3-12H,1-2H3,(H,23,25)/b22-12-
InChIKeyFZXDHYHOADQIST-UUYOSTAYSA-N
MW336.37 g/mol
LogP3.39
Rot. Bonds4

About N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide

N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide (PubChem CID 126254282) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
PubChem CID126254282
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC NameN-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1ccccn1
InChIInChI=1S/C19H17FN4O/c1-13-11-16(14(2)24(13)18-5-3-4-10-21-18)12-22-23-19(25)15-6-8-17(20)9-7-15/h3-12H,1-2H3,(H,23,25)/b22-12-
InChIKeyFZXDHYHOADQIST-UUYOSTAYSA-N
XLogP3.39
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.39
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-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126256927
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94831417
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide (CID 126254282) is N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide is Cc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1ccccn1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide?
The InChIKey is FZXDHYHOADQIST-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-13-11-16(14(2)24(13)18-5-3-4-10-21-18)12-22-23-19(25)15-6-8-17(20)9-7-15/h3-12H,1-2H3,(H,23,25)/b22-12-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide?
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide has a molecular weight of 336.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 126254282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).