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

C26H20F3N7O — CID 46841490

IUPACN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)C3CCC3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O/c1-15-21(14-31)22(17-10-8-16(13-30)9-11-17)36-25(33-24(34-36)32-23(37)18-4-2-5-18)35(15)20-7-3-6-19(12-20)26(27,28)29/h3,6-12,18,22H,2,4-5H2,1H3,(H,32,34,37)/t22-/m1/s1
InChIKeyYILAKGQAADATKS-JOCHJYFZSA-N
MW503.49 g/mol
LogP5.45
Rot. Bonds4

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

N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide (PubChem CID 46841490) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide
PubChem CID46841490
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC NameN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)C3CCC3)nc2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N7O/c1-15-21(14-31)22(17-10-8-16(13-30)9-11-17)36-25(33-24(34-36)32-23(37)18-4-2-5-18)35(15)20-7-3-6-19(12-20)26(27,28)29/h3,6-12,18,22H,2,4-5H2,1H3,(H,32,34,37)/t22-/m1/s1
InChIKeyYILAKGQAADATKS-JOCHJYFZSA-N
XLogP5.45
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide (CID 46841490) is N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)C3CCC3)nc2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide?
The InChIKey is YILAKGQAADATKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-15-21(14-31)22(17-10-8-16(13-30)9-11-17)36-25(33-24(34-36)32-23(37)18-4-2-5-18)35(15)20-7-3-6-19(12-20)26(27,28)29/h3,6-12,18,22H,2,4-5H2,1H3,(H,32,34,37)/t22-/m1/s1.
What are the key properties of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide?
N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide has a molecular weight of 503.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 46841490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).