N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide

C25H15F3N8O2 — CID 75217977

IUPACN-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NC(=O)c3ccno3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H15F3N8O2/c1-14-19(13-30)21(16-7-5-15(12-29)6-8-16)36-24(33-23(34-36)32-22(37)20-9-10-31-38-20)35(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,21H,1H3,(H,32,34,37)
InChIKeyBBRLVYHILKQYEF-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.95
Rot. Bonds4

About N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide

N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 75217977) has the molecular formula C25H15F3N8O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID75217977
Molecular FormulaC25H15F3N8O2
Molecular Weight516.44 g/mol
Exact Mass516.13
IUPAC NameN-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NC(=O)c3ccno3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H15F3N8O2/c1-14-19(13-30)21(16-7-5-15(12-29)6-8-16)36-24(33-23(34-36)32-22(37)20-9-10-31-38-20)35(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,21H,1H3,(H,32,34,37)
InChIKeyBBRLVYHILKQYEF-UHFFFAOYSA-N
XLogP4.95
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate
CID 75217934
N-[(7R)-5-cyano-7-(4-cyanophenyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 70222284
benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 58032591
benzyl N-[2-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamate
CID 140573357
ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 91188135
tert-butyl 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetate
CID 58032606
ethyl 2-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66628216
(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118586356
benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 158637097
2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933
N-[(7R)-7-(4-cyano-2-methylsulfonylphenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
CID 58032554

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide (CID 75217977) is N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide is CC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NC(=O)c3ccno3)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is BBRLVYHILKQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N8O2/c1-14-19(13-30)21(16-7-5-15(12-29)6-8-16)36-24(33-23(34-36)32-22(37)20-9-10-31-38-20)35(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,21H,1H3,(H,32,34,37).
What are the key properties of N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide?
N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 75217977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).