N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C23H22F3N6O+ — CID 155750488

IUPACN-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4cnc(C(F)(F)F)c(C)c4)c3)nc21
InChIInChI=1S/C23H21F3N6O/c1-4-32-12-18-21(32)31-19(11-27-18)29-14(3)15-6-5-7-17(9-15)30-22(33)16-8-13(2)20(28-10-16)23(24,25)26/h5-12,14H,4H2,1-3H3,(H,30,33)/p+1
InChIKeyCUPUCGUGHPHCJM-UHFFFAOYSA-O
MW455.46 g/mol
LogP4.72
Rot. Bonds6

About N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 155750488) has the molecular formula C23H22F3N6O+ and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID155750488
Molecular FormulaC23H22F3N6O+
Molecular Weight455.46 g/mol
Exact Mass455.18
IUPAC NameN-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4cnc(C(F)(F)F)c(C)c4)c3)nc21
InChIInChI=1S/C23H21F3N6O/c1-4-32-12-18-21(32)31-19(11-27-18)29-14(3)15-6-5-7-17(9-15)30-22(33)16-8-13(2)20(28-10-16)23(24,25)26/h5-12,14H,4H2,1-3H3,(H,30,33)/p+1
InChIKeyCUPUCGUGHPHCJM-UHFFFAOYSA-O
XLogP4.72
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

CID 155750297
CID 155750297
3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 155750205
5-methyl-N-[3-[1-(quinoxalin-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155438171
5-methyl-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 175850132
4-ethoxy-3-methyl-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]benzamide
CID 175850169
CID 155750143
CID 155750143
6-(cyclopropylmethoxy)-N-[3-[1-[[(5E,6Z)-5-ethylidene-6-(3-methylbutylidene)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide;propane
CID 155749840
N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155438884
5-methyl-N-[3-[(1S)-1-(pyrido[2,3-b]pyrazin-3-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 155437884
N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
CID 155750502
N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-methylbenzamide
CID 25218459
3-chloro-N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]-4-methylphenyl]-5-fluoro-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 155750012

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 155750488) is N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CC[N+]1=Cc2ncc(NC(C)c3cccc(NC(=O)c4cnc(C(F)(F)F)c(C)c4)c3)nc21.
What is the InChIKey of N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CUPUCGUGHPHCJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F3N6O/c1-4-32-12-18-21(32)31-19(11-27-18)29-14(3)15-6-5-7-17(9-15)30-22(33)16-8-13(2)20(28-10-16)23(24,25)26/h5-12,14H,4H2,1-3H3,(H,30,33)/p+1.
What are the key properties of N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155750488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).