2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone

C27H31FN6O2 — CID 144817489

IUPAC2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone
SMILESCN1CCN(C(=O)Cc2ccncc2)CC1.[H]/N=C(/C=C(/CC)c1ncc(C=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O.C12H17N3O/c1-2-10(15-18-8-13(9-20)19-15)7-14(17)11-3-5-12(16)6-4-11;1-14-6-8-15(9-7-14)12(16)10-11-2-4-13-5-3-11/h3-9,17H,2H2,1H3,(H,18,19);2-5H,6-10H2,1H3/b10-7-,17-14-;
InChIKeyFTJQDWMDTPIAMA-CLOQBHOLSA-N
MW490.58 g/mol
LogP3.62
Rot. Bonds7

About 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone

2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone (PubChem CID 144817489) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone
PubChem CID144817489
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone
SMILESCN1CCN(C(=O)Cc2ccncc2)CC1.[H]/N=C(/C=C(/CC)c1ncc(C=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O.C12H17N3O/c1-2-10(15-18-8-13(9-20)19-15)7-14(17)11-3-5-12(16)6-4-11;1-14-6-8-15(9-7-14)12(16)10-11-2-4-13-5-3-11/h3-9,17H,2H2,1H3,(H,18,19);2-5H,6-10H2,1H3/b10-7-,17-14-;
InChIKeyFTJQDWMDTPIAMA-CLOQBHOLSA-N
XLogP3.62
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone with MolForge

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Related Compounds

3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
CID 144817762
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;3-hydroxy-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 144817660
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
4-(4-fluorophenoxy)-1-(2-pyridin-4-ylacetyl)piperidine-4-carboxylic acid
CID 56900262
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
CID 137158332
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone?
The IUPAC name of 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone (CID 144817489) is 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone.
What is the SMILES notation for 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone?
The canonical SMILES for 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone is CN1CCN(C(=O)Cc2ccncc2)CC1.[H]/N=C(/C=C(/CC)c1ncc(C=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone?
The InChIKey is FTJQDWMDTPIAMA-CLOQBHOLSA-N. The full InChI is InChI=1S/C15H14FN3O.C12H17N3O/c1-2-10(15-18-8-13(9-20)19-15)7-14(17)11-3-5-12(16)6-4-11;1-14-6-8-15(9-7-14)12(16)10-11-2-4-13-5-3-11/h3-9,17H,2H2,1H3,(H,18,19);2-5H,6-10H2,1H3/b10-7-,17-14-;.
What are the key properties of 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone?
2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone has a molecular weight of 490.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 144817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).