1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile

C20H18F2N4O2 — CID 178115736

IUPAC1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
SMILES[H]/N=C/C=C(/Oc1ccc(C)c(F)c1F)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C
InChIInChI=1S/C20H18F2N4O2/c1-11-3-4-15(18(22)17(11)21)28-16(5-6-23)19-12(2)14(8-25-19)20(27)26-9-13(7-24)10-26/h3-6,8,13,23,25H,9-10H2,1-2H3/b16-5+,23-6+
InChIKeyXTRJNMNIPNIRKP-NHWNVYNISA-N
MW384.39 g/mol
LogP3.57
Rot. Bonds5

About 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile

1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115736) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
PubChem CID178115736
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
SMILES[H]/N=C/C=C(/Oc1ccc(C)c(F)c1F)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C
InChIInChI=1S/C20H18F2N4O2/c1-11-3-4-15(18(22)17(11)21)28-16(5-6-23)19-12(2)14(8-25-19)20(27)26-9-13(7-24)10-26/h3-6,8,13,23,25H,9-10H2,1-2H3/b16-5+,23-6+
InChIKeyXTRJNMNIPNIRKP-NHWNVYNISA-N
XLogP3.57
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
CID 178115794
5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile
CID 178115676
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea
CID 178115555
6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178115241
7-[(E)-3-imino-1-[3-methyl-4-(2-propan-2-ylazetidine-1-carbonyl)-1H-pyrrol-2-yl]prop-1-enoxy]-2,3-dihydro-1,4-benzoxazine-4-carbaldehyde
CID 178115382
[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
CID 178115052
7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
CID 178115277
6-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-cyclopropyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115613
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005
3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
CID 178115390
5-(2,6-dimethylmorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103696163
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile (CID 178115736) is 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile is [H]/N=C/C=C(/Oc1ccc(C)c(F)c1F)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C.
What is the InChIKey of 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The InChIKey is XTRJNMNIPNIRKP-NHWNVYNISA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-11-3-4-15(18(22)17(11)21)28-16(5-6-23)19-12(2)14(8-25-19)20(27)26-9-13(7-24)10-26/h3-6,8,13,23,25H,9-10H2,1-2H3/b16-5+,23-6+.
What are the key properties of 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile has a molecular weight of 384.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).