N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide

C24H19F2N4O+ — CID 67159562

IUPACN-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCc1cc[n+](Cc2ccccc2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C24H18F2N4O/c1-16-10-11-30(14-17-6-3-2-4-7-17)15-18(16)21-12-28-22(13-27-21)29-24(31)23-19(25)8-5-9-20(23)26/h2-13,15H,14H2,1H3/p+1
InChIKeyNXXQTABTCFDYCI-UHFFFAOYSA-O
MW417.44 g/mol
LogP4.32
Rot. Bonds5

About N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide

N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide (PubChem CID 67159562) has the molecular formula C24H19F2N4O+ and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide
PubChem CID67159562
Molecular FormulaC24H19F2N4O+
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC NameN-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCc1cc[n+](Cc2ccccc2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C24H18F2N4O/c1-16-10-11-30(14-17-6-3-2-4-7-17)15-18(16)21-12-28-22(13-27-21)29-24(31)23-19(25)8-5-9-20(23)26/h2-13,15H,14H2,1H3/p+1
InChIKeyNXXQTABTCFDYCI-UHFFFAOYSA-O
XLogP4.32
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 107867
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CID 4848
Mocetinostat
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Darovasertib
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Wnt-974
CID 46926973
Radotinib
CID 16063245
Olorofim
CID 91885568
Las-101057
CID 16071896
BPKDi
CID 46901383
4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide (CID 67159562) is N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide is Cc1cc[n+](Cc2ccccc2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The InChIKey is NXXQTABTCFDYCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18F2N4O/c1-16-10-11-30(14-17-6-3-2-4-7-17)15-18(16)21-12-28-22(13-27-21)29-24(31)23-19(25)8-5-9-20(23)26/h2-13,15H,14H2,1H3/p+1.
What are the key properties of N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide has a molecular weight of 417.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzyl-4-methylpyridin-1-ium-3-yl)pyrazin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 67159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).