4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C36H24F6N14 — CID 162609667

IUPAC4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(-c2c(C3=CN(c4nc5c(-c6cc(C)nc(C(F)(F)F)c6)c(-c6ccc(C#N)cc6)nc(N)n5n4)CC=C3)nc(N)n3ncnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C36H24F6N14/c1-17-10-22(12-24(48-17)35(37,38)39)26-29(51-32(44)55-30(26)46-16-47-55)21-4-3-9-54(15-21)34-52-31-27(23-11-18(2)49-25(13-23)36(40,41)42)28(50-33(45)56(31)53-34)20-7-5-19(14-43)6-8-20/h3-8,10-13,15-16H,9H2,1-2H3,(H2,44,51)(H2,45,50)
InChIKeyABUQENDIEOFZRO-UHFFFAOYSA-N
MW766.67 g/mol
LogP6.46
Rot. Bonds5

About 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 162609667) has the molecular formula C36H24F6N14 and a molecular weight of 766.67 g/mol. Its IUPAC name is 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID162609667
Molecular FormulaC36H24F6N14
Molecular Weight766.67 g/mol
Exact Mass766.22
IUPAC Name4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cc(-c2c(C3=CN(c4nc5c(-c6cc(C)nc(C(F)(F)F)c6)c(-c6ccc(C#N)cc6)nc(N)n5n4)CC=C3)nc(N)n3ncnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C36H24F6N14/c1-17-10-22(12-24(48-17)35(37,38)39)26-29(51-32(44)55-30(26)46-16-47-55)21-4-3-9-54(15-21)34-52-31-27(23-11-18(2)49-25(13-23)36(40,41)42)28(50-33(45)56(31)53-34)20-7-5-19(14-43)6-8-20/h3-8,10-13,15-16H,9H2,1-2H3,(H2,44,51)(H2,45,50)
InChIKeyABUQENDIEOFZRO-UHFFFAOYSA-N
XLogP6.46
TPSA191.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 162609667) is 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is Cc1cc(-c2c(C3=CN(c4nc5c(-c6cc(C)nc(C(F)(F)F)c6)c(-c6ccc(C#N)cc6)nc(N)n5n4)CC=C3)nc(N)n3ncnc23)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is ABUQENDIEOFZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F6N14/c1-17-10-22(12-24(48-17)35(37,38)39)26-29(51-32(44)55-30(26)46-16-47-55)21-4-3-9-54(15-21)34-52-31-27(23-11-18(2)49-25(13-23)36(40,41)42)28(50-33(45)56(31)53-34)20-7-5-19(14-43)6-8-20/h3-8,10-13,15-16H,9H2,1-2H3,(H2,44,51)(H2,45,50).
What are the key properties of 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 766.67 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[5-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2H-pyridin-1-yl]-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 162609667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).