N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide

C21H21FN4O — CID 126256927

IUPACN-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(F)cc3)c2C)nc1
InChIInChI=1S/C21H21FN4O/c1-14-4-9-20(23-12-14)26-15(2)10-18(16(26)3)13-24-25-21(27)11-17-5-7-19(22)8-6-17/h4-10,12-13H,11H2,1-3H3,(H,25,27)/b24-13+
InChIKeySAJVPDDJEVFRSL-ZMOGYAJESA-N
MW364.42 g/mol
LogP3.63
Rot. Bonds5

About N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126256927) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126256927
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(F)cc3)c2C)nc1
InChIInChI=1S/C21H21FN4O/c1-14-4-9-20(23-12-14)26-15(2)10-18(16(26)3)13-24-25-21(27)11-17-5-7-19(22)8-6-17/h4-10,12-13H,11H2,1-3H3,(H,25,27)/b24-13+
InChIKeySAJVPDDJEVFRSL-ZMOGYAJESA-N
XLogP3.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.63
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)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126241373
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670
1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3947512
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
CID 126254282
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382764
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
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)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126256927) is N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide is Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(F)cc3)c2C)nc1.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is SAJVPDDJEVFRSL-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-4-9-20(23-12-14)26-15(2)10-18(16(26)3)13-24-25-21(27)11-17-5-7-19(22)8-6-17/h4-10,12-13H,11H2,1-3H3,(H,25,27)/b24-13+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 364.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126256927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).