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

C27H24F3N7O2 — CID 75217934

IUPACtert-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
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NCC(=O)OC(C)(C)C)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N7O2/c1-16-21(14-32)23(18-10-8-17(13-31)9-11-18)37-25(34-24(35-37)33-15-22(38)39-26(2,3)4)36(16)20-7-5-6-19(12-20)27(28,29)30/h5-12,23H,15H2,1-4H3,(H,33,35)
InChIKeyNSSMGDQQSUKJEG-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.46
Rot. Bonds5

About 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

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 (PubChem CID 75217934) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID75217934
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Nametert-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
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NCC(=O)OC(C)(C)C)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N7O2/c1-16-21(14-32)23(18-10-8-17(13-31)9-11-18)37-25(34-24(35-37)33-15-22(38)39-26(2,3)4)36(16)20-7-5-6-19(12-20)27(28,29)30/h5-12,23H,15H2,1-4H3,(H,33,35)
InChIKeyNSSMGDQQSUKJEG-UHFFFAOYSA-N
XLogP5.46
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[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
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
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
(4R)-4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59145668
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
(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
4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 90955596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C#N)C(c2ccc(C#N)cc2)n2nc(NCC(=O)OC(C)(C)C)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is NSSMGDQQSUKJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-16-21(14-32)23(18-10-8-17(13-31)9-11-18)37-25(34-24(35-37)33-15-22(38)39-26(2,3)4)36(16)20-7-5-6-19(12-20)27(28,29)30/h5-12,23H,15H2,1-4H3,(H,33,35).
What are the key properties of 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?
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 has a molecular weight of 535.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75217934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).