1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile

C20H18FN4O+ — CID 123802224

IUPAC1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile
SMILESCC1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCC(C#N)CC3)N=C12
InChIInChI=1S/C20H18FN4O/c1-13-10-18(15-2-4-16(21)5-3-15)25-12-17(23-19(13)25)20(26)24-8-6-14(11-22)7-9-24/h2-5,10,12,14H,6-9H2,1H3/q+1
InChIKeyJNENKEVEKWILBG-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.60
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile

1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile (PubChem CID 123802224) has the molecular formula C20H18FN4O+ and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile
PubChem CID123802224
Molecular FormulaC20H18FN4O+
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile
SMILESCC1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCC(C#N)CC3)N=C12
InChIInChI=1S/C20H18FN4O/c1-13-10-18(15-2-4-16(21)5-3-15)25-12-17(23-19(13)25)20(26)24-8-6-14(11-22)7-9-24/h2-5,10,12,14H,6-9H2,1H3/q+1
InChIKeyJNENKEVEKWILBG-UHFFFAOYSA-N
XLogP2.60
TPSA59.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile (CID 123802224) is 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile is CC1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCC(C#N)CC3)N=C12.
What is the InChIKey of 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile?
The InChIKey is JNENKEVEKWILBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN4O/c1-13-10-18(15-2-4-16(21)5-3-15)25-12-17(23-19(13)25)20(26)24-8-6-14(11-22)7-9-24/h2-5,10,12,14H,6-9H2,1H3/q+1.
What are the key properties of 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile?
1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-7-methylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 123802224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).