2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile

C22H21FN6O — CID 145148940

IUPAC2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
SMILES[H]/N=C(/C=C\c1ncc(C#N)[nH]1)c1c(-c2ccc(F)cc2)ncn1C(COC)C1CC1
InChIInChI=1S/C22H21FN6O/c1-30-12-19(14-2-3-14)29-13-27-21(15-4-6-16(23)7-5-15)22(29)18(25)8-9-20-26-11-17(10-24)28-20/h4-9,11,13-14,19,25H,2-3,12H2,1H3,(H,26,28)/b9-8-,25-18-
InChIKeyPNBWSFVIOOCVEN-SNTLKMHHSA-N
MW404.45 g/mol
LogP3.96
Rot. Bonds8

About 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile

2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile (PubChem CID 145148940) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
PubChem CID145148940
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
SMILES[H]/N=C(/C=C\c1ncc(C#N)[nH]1)c1c(-c2ccc(F)cc2)ncn1C(COC)C1CC1
InChIInChI=1S/C22H21FN6O/c1-30-12-19(14-2-3-14)29-13-27-21(15-4-6-16(23)7-5-15)22(29)18(25)8-9-20-26-11-17(10-24)28-20/h4-9,11,13-14,19,25H,2-3,12H2,1H3,(H,26,28)/b9-8-,25-18-
InChIKeyPNBWSFVIOOCVEN-SNTLKMHHSA-N
XLogP3.96
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-[5-(4-fluoro-3-methylphenyl)-3-methylimidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
CID 145148933
2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
CID 146410060
tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate
CID 174669055
(Z)-1-[4-(4-fluorophenyl)-2-[(Z)-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-1H-imidazol-5-yl]-3-(5-methyl-1H-imidazol-2-yl)prop-2-en-1-imine
CID 144654297
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 135998225
6-[5-(4-fluorophenyl)-3-[1-(methoxymethyl)azetidin-3-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 134492260
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 135998212
(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide
CID 126607534
6-[5-(4-fluorophenyl)-3-(2-hydroxycyclohexyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510553
1-(1-cyclopropylethyl)-3-(4-fluorophenyl)pyrazol-4-amine
CID 83218426
2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione
CID 142322161
3-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 137037612

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile (CID 145148940) is 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile is [H]/N=C(/C=C\c1ncc(C#N)[nH]1)c1c(-c2ccc(F)cc2)ncn1C(COC)C1CC1.
What is the InChIKey of 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?
The InChIKey is PNBWSFVIOOCVEN-SNTLKMHHSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-30-12-19(14-2-3-14)29-13-27-21(15-4-6-16(23)7-5-15)22(29)18(25)8-9-20-26-11-17(10-24)28-20/h4-9,11,13-14,19,25H,2-3,12H2,1H3,(H,26,28)/b9-8-,25-18-.
What are the key properties of 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?
2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 145148940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).