2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

C24H22FN5 — CID 71274901

IUPAC2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(F)cc2)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H22FN5/c1-16-19(14-17-6-8-18(25)9-7-17)24(29-12-10-27-11-13-29)30-22-5-3-2-4-21(22)28-23(30)20(16)15-26/h2-9,27H,10-14H2,1H3
InChIKeyVFVDEVCCNBMUNU-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.81
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71274901) has the molecular formula C24H22FN5 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71274901
Molecular FormulaC24H22FN5
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(F)cc2)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H22FN5/c1-16-19(14-17-6-8-18(25)9-7-17)24(29-12-10-27-11-13-29)30-22-5-3-2-4-21(22)28-23(30)20(16)15-26/h2-9,27H,10-14H2,1H3
InChIKeyVFVDEVCCNBMUNU-UHFFFAOYSA-N
XLogP3.81
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71274901) is 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccc(F)cc2)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VFVDEVCCNBMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5/c1-16-19(14-17-6-8-18(25)9-7-17)24(29-12-10-27-11-13-29)30-22-5-3-2-4-21(22)28-23(30)20(16)15-26/h2-9,27H,10-14H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 399.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71274901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).