5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane

C17H18FN5O — CID 145397875

IUPAC5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane
SMILESCC.[H]/N=C(/C=C(/C)c1cnc(C(N)=O)[nH]1)c1ccc(F)cc1C#N
InChIInChI=1S/C15H12FN5O.C2H6/c1-8(13-7-20-15(21-13)14(19)22)4-12(18)11-3-2-10(16)5-9(11)6-17;1-2/h2-5,7,18H,1H3,(H2,19,22)(H,20,21);1-2H3/b8-4-,18-12-;
InChIKeyOWCXOYXIESYKOI-YAEJUDRFSA-N
MW327.36 g/mol
LogP3.02
Rot. Bonds4

About 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane

5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane (PubChem CID 145397875) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane.

Molecular Properties

Compound Name5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane
PubChem CID145397875
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane
SMILESCC.[H]/N=C(/C=C(/C)c1cnc(C(N)=O)[nH]1)c1ccc(F)cc1C#N
InChIInChI=1S/C15H12FN5O.C2H6/c1-8(13-7-20-15(21-13)14(19)22)4-12(18)11-3-2-10(16)5-9(11)6-17;1-2/h2-5,7,18H,1H3,(H2,19,22)(H,20,21);1-2H3/b8-4-,18-12-;
InChIKeyOWCXOYXIESYKOI-YAEJUDRFSA-N
XLogP3.02
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2-cyano-4-fluoroanilino)pyridine-3-carboxamide
CID 82012776
5-(5-fluoro-2-methoxyphenyl)-1H-imidazole-2-carboxamide
CID 116883943
5-(2,5-difluorophenyl)-1H-imidazole-2-carboxamide
CID 116883966
2-[(E)-1-bromo-3-iminobut-1-enyl]-1H-imidazole-5-carbonitrile
CID 145314883
N-(2-cyclobutylpropan-2-yl)-5-[(Z)-4-iminopent-2-en-2-yl]-1H-imidazole-2-carboxamide
CID 137245436
2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile
CID 173328715
7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide
CID 70068052
5-(3-cyanoanilino)-2-(3-fluoro-5-methylanilino)pyridine-3-carboxamide
CID 165177918
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
2,4-difluorobenzamide;dihydrochloride
CID 22032026

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane?
The IUPAC name of 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane (CID 145397875) is 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane.
What is the SMILES notation for 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane?
The canonical SMILES for 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane is CC.[H]/N=C(/C=C(/C)c1cnc(C(N)=O)[nH]1)c1ccc(F)cc1C#N.
What is the InChIKey of 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane?
The InChIKey is OWCXOYXIESYKOI-YAEJUDRFSA-N. The full InChI is InChI=1S/C15H12FN5O.C2H6/c1-8(13-7-20-15(21-13)14(19)22)4-12(18)11-3-2-10(16)5-9(11)6-17;1-2/h2-5,7,18H,1H3,(H2,19,22)(H,20,21);1-2H3/b8-4-,18-12-;.
What are the key properties of 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane?
5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane has a molecular weight of 327.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-(2-cyano-4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-2-carboxamide;ethane is sourced from PubChem (CID 145397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).