5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide

C28H19F5N3O+ — CID 159838768

IUPAC5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C3=CC=CC4C(c5cccc(F)c5F)=CN=[N+]34)ccc2C(F)(F)F)cc1
InChIInChI=1S/C28H18F5N3O/c1-16-8-11-18(12-9-16)35-27(37)20-14-17(10-13-22(20)28(31,32)33)24-6-3-7-25-21(15-34-36(24)25)19-4-2-5-23(29)26(19)30/h2-15,25H,1H3/p+1
InChIKeyTWORIGJFPMZFGN-UHFFFAOYSA-O
MW508.47 g/mol
LogP7.34
Rot. Bonds4

About 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide

5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide (PubChem CID 159838768) has the molecular formula C28H19F5N3O+ and a molecular weight of 508.47 g/mol. Its IUPAC name is 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
PubChem CID159838768
Molecular FormulaC28H19F5N3O+
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C3=CC=CC4C(c5cccc(F)c5F)=CN=[N+]34)ccc2C(F)(F)F)cc1
InChIInChI=1S/C28H18F5N3O/c1-16-8-11-18(12-9-16)35-27(37)20-14-17(10-13-22(20)28(31,32)33)24-6-3-7-25-21(15-34-36(24)25)19-4-2-5-23(29)26(19)30/h2-15,25H,1H3/p+1
InChIKeyTWORIGJFPMZFGN-UHFFFAOYSA-O
XLogP7.34
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
CID 122630182
5-[2-(aminomethyl)-3-(2,3-difluorophenyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 146341413
5-[7-(2,3-difluorophenyl)imidazo[1,5-b]pyridazin-4-yl]-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 160683858
2-fluoro-N-[4-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]benzamide
CID 151067192
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157356274
5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 160875185
2,3-difluoro-N-[4-[2-(trifluoromethyl)indolizin-3-yl]phenyl]benzamide
CID 11235393
N-(4-methylphenyl)-5-(1-methyl-3-pyrimidin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 146963456
N-(4-methylphenyl)-5-[3-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 160643216
N-[4-[2,5-bis(trifluoromethyl)phenyl]phenyl]-2-methoxybenzamide
CID 11430575
N-[4-(2-methylphenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 70338497

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide (CID 159838768) is 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C3=CC=CC4C(c5cccc(F)c5F)=CN=[N+]34)ccc2C(F)(F)F)cc1.
What is the InChIKey of 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is TWORIGJFPMZFGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H18F5N3O/c1-16-8-11-18(12-9-16)35-27(37)20-14-17(10-13-22(20)28(31,32)33)24-6-3-7-25-21(15-34-36(24)25)19-4-2-5-23(29)26(19)30/h2-15,25H,1H3/p+1.
What are the key properties of 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 508.47 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 159838768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).