1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

C23H25FN4O2 — CID 22829639

IUPAC1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(N(C)CCO)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-14-22(17(2)28(16)21-10-6-19(24)7-11-21)23(30)26-25-15-18-4-8-20(9-5-18)27(3)12-13-29/h4-11,14-15,29H,12-13H2,1-3H3,(H,26,30)/b25-15+
InChIKeyNXCGRKASUKKLFC-MFKUBSTISA-N
MW408.48 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 22829639) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID22829639
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(N(C)CCO)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-14-22(17(2)28(16)21-10-6-19(24)7-11-21)23(30)26-25-15-18-4-8-20(9-5-18)27(3)12-13-29/h4-11,14-15,29H,12-13H2,1-3H3,(H,26,30)/b25-15+
InChIKeyNXCGRKASUKKLFC-MFKUBSTISA-N
XLogP3.43
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
4-N-hydroxy-1-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 44506545
2-bromo-N-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzamide
CID 4666849
1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2355859
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929263
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
CID 2403557
1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
CID 135676374
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929317
N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215811
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (CID 22829639) is 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(N(C)CCO)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is NXCGRKASUKKLFC-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-14-22(17(2)28(16)21-10-6-19(24)7-11-21)23(30)26-25-15-18-4-8-20(9-5-18)27(3)12-13-29/h4-11,14-15,29H,12-13H2,1-3H3,(H,26,30)/b25-15+.
What are the key properties of 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 22829639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).