1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

C21H22FN5O — CID 155749824

IUPAC1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2F)c1
InChIInChI=1S/C21H22FN5O/c1-14-9-16(11-23-10-14)21(28)26-19-6-4-5-18(20(19)22)15(2)24-7-8-25-17-12-27(3)13-17/h4-13,15,25H,1-3H3,(H,26,28)
InChIKeyRUIRNVSEOOFZNZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.85
Rot. Bonds7

About 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155749824) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155749824
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2F)c1
InChIInChI=1S/C21H22FN5O/c1-14-9-16(11-23-10-14)21(28)26-19-6-4-5-18(20(19)22)15(2)24-7-8-25-17-12-27(3)13-17/h4-13,15,25H,1-3H3,(H,26,28)
InChIKeyRUIRNVSEOOFZNZ-UHFFFAOYSA-N
XLogP3.85
TPSA71.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-ethylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750148
1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155749693
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide
CID 155749955
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[(8-oxo-5,6-dihydropyrano[3,4-b]pyridine-3-carbonyl)amino]phenyl]ethyl]azanide
CID 155750171
1-[3-[[2-(1-fluoroethyl)-1,3-thiazole-5-carbonyl]amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide
CID 155750613
2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide
CID 155749860
N-(4-hydroxy-2,5-dimethylphenyl)-5-methylpyridine-3-carboxamide
CID 106834683
N-(2-fluoro-5-pyrrol-1-ylphenyl)-5-methylpyridine-3-carboxamide
CID 100626605
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
5-(3,4-difluoroanilino)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109243776
3-N-(2,3-dimethylphenyl)-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 109101427
5-bromo-N-(3-chloro-2-fluorophenyl)pyridine-3-carboxamide
CID 9145915

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155749824) is 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is Cc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2F)c1.
What is the InChIKey of 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is RUIRNVSEOOFZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-14-9-16(11-23-10-14)21(28)26-19-6-4-5-18(20(19)22)15(2)24-7-8-25-17-12-27(3)13-17/h4-13,15,25H,1-3H3,(H,26,28).
What are the key properties of 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 379.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-methylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).