2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

C25H24ClFN4 — CID 162318362

IUPAC2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCc1c(Cc2ccccc2)c(N2CCC(F)CC2)n2c(nc3ccccc32)c1C#N.Cl
InChIInChI=1S/C25H23FN4.ClH/c1-17-20(15-18-7-3-2-4-8-18)25(29-13-11-19(26)12-14-29)30-23-10-6-5-9-22(23)28-24(30)21(17)16-27;/h2-10,19H,11-15H2,1H3;1H
InChIKeyKMHRXACNDFUVRS-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.62
Rot. Bonds3

About 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (PubChem CID 162318362) has the molecular formula C25H24ClFN4 and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
PubChem CID162318362
Molecular FormulaC25H24ClFN4
Molecular Weight434.95 g/mol
Exact Mass434.17
IUPAC Name2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCc1c(Cc2ccccc2)c(N2CCC(F)CC2)n2c(nc3ccccc32)c1C#N.Cl
InChIInChI=1S/C25H23FN4.ClH/c1-17-20(15-18-7-3-2-4-8-18)25(29-13-11-19(26)12-14-29)30-23-10-6-5-9-22(23)28-24(30)21(17)16-27;/h2-10,19H,11-15H2,1H3;1H
InChIKeyKMHRXACNDFUVRS-UHFFFAOYSA-N
XLogP5.62
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259143
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259137
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The IUPAC name of 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (CID 162318362) is 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.
What is the SMILES notation for 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The canonical SMILES for 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is Cc1c(Cc2ccccc2)c(N2CCC(F)CC2)n2c(nc3ccccc32)c1C#N.Cl.
What is the InChIKey of 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The InChIKey is KMHRXACNDFUVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4.ClH/c1-17-20(15-18-7-3-2-4-8-18)25(29-13-11-19(26)12-14-29)30-23-10-6-5-9-22(23)28-24(30)21(17)16-27;/h2-10,19H,11-15H2,1H3;1H.
What are the key properties of 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride has a molecular weight of 434.95 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is sourced from PubChem (CID 162318362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).