1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C22H12FN3O — CID 3903327

IUPAC1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(-c2cccc(F)c2)n2c1nc1ccccc12
InChIInChI=1S/C22H12FN3O/c23-15-6-3-5-14(11-15)20-12-16(21-9-4-10-27-21)17(13-24)22-25-18-7-1-2-8-19(18)26(20)22/h1-12H
InChIKeyAISWJRPMMALTIM-UHFFFAOYSA-N
MW353.36 g/mol
LogP5.43
Rot. Bonds2

About 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3903327) has the molecular formula C22H12FN3O and a molecular weight of 353.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3903327
Molecular FormulaC22H12FN3O
Molecular Weight353.36 g/mol
Exact Mass353.10
IUPAC Name1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc(-c2cccc(F)c2)n2c1nc1ccccc12
InChIInChI=1S/C22H12FN3O/c23-15-6-3-5-14(11-15)20-12-16(21-9-4-10-27-21)17(13-24)22-25-18-7-1-2-8-19(18)26(20)22/h1-12H
InChIKeyAISWJRPMMALTIM-UHFFFAOYSA-N
XLogP5.43
TPSA54.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3903327) is 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2ccco2)cc(-c2cccc(F)c2)n2c1nc1ccccc12.
What is the InChIKey of 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is AISWJRPMMALTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN3O/c23-15-6-3-5-14(11-15)20-12-16(21-9-4-10-27-21)17(13-24)22-25-18-7-1-2-8-19(18)26(20)22/h1-12H.
What are the key properties of 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 353.36 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(furan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3903327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).