4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate

C24H17BF7N7O — CID 134883424

IUPAC4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
SMILESCc1ccc(NC(=O)c2ccc([N+]#N)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.F[B-](F)(F)F
InChIInChI=1S/C24H16F3N7O.BF4/c1-14-4-6-17(31-22(35)15-5-7-20(34-28)18(11-15)24(25,26)27)12-21(14)33-23-30-10-8-19(32-23)16-3-2-9-29-13-16;2-1(3,4)5/h2-13H,1H3,(H-,30,31,32,33,35);/q;-1/p+1
InChIKeyDTSNNQXSECTLDB-UHFFFAOYSA-O
MW563.25 g/mol
LogP7.65
Rot. Bonds5

About 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate

4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate (PubChem CID 134883424) has the molecular formula C24H17BF7N7O and a molecular weight of 563.25 g/mol. Its IUPAC name is 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
PubChem CID134883424
Molecular FormulaC24H17BF7N7O
Molecular Weight563.25 g/mol
Exact Mass563.15
IUPAC Name4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
SMILESCc1ccc(NC(=O)c2ccc([N+]#N)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.F[B-](F)(F)F
InChIInChI=1S/C24H16F3N7O.BF4/c1-14-4-6-17(31-22(35)15-5-7-20(34-28)18(11-15)24(25,26)27)12-21(14)33-23-30-10-8-19(32-23)16-3-2-9-29-13-16;2-1(3,4)5/h2-13H,1H3,(H-,30,31,32,33,35);/q;-1/p+1
InChIKeyDTSNNQXSECTLDB-UHFFFAOYSA-O
XLogP7.65
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.25
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11756741
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
CID 155968723
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 141117667
4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126229
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 11648694

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The IUPAC name of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate (CID 134883424) is 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate.
What is the SMILES notation for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The canonical SMILES for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate is Cc1ccc(NC(=O)c2ccc([N+]#N)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.F[B-](F)(F)F.
What is the InChIKey of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The InChIKey is DTSNNQXSECTLDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16F3N7O.BF4/c1-14-4-6-17(31-22(35)15-5-7-20(34-28)18(11-15)24(25,26)27)12-21(14)33-23-30-10-8-19(32-23)16-3-2-9-29-13-16;2-1(3,4)5/h2-13H,1H3,(H-,30,31,32,33,35);/q;-1/p+1.
What are the key properties of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate has a molecular weight of 563.25 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate is sourced from PubChem (CID 134883424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).