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

C28H24F3N7O — CID 66628277

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]cyclohexanecarboxamide

N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide (PubChem CID 66628277) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 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]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide
• PubChem CID: 66628277
• Molecular Formula: C28H24F3N7O
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)C3CCCCC3)nc2N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N7O/c1-17-23(16-33)24(19-12-10-18(15-32)11-13-19)38-27(37(17)22-9-5-8-21(14-22)28(29,30)31)35-26(36-38)34-25(39)20-6-3-2-4-7-20/h5,8-14,20,24H,2-4,6-7H2,1H3,(H,34,36,39)/t24-/m1/s1
• InChIKey: BZYHRWAXEMPNJE-XMMPIXPASA-N
• XLogP: 6.23
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide (CID 66628277) 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(NC(=O)C3CCCCC3)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]cyclohexanecarboxamide?

The InChIKey is BZYHRWAXEMPNJE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-17-23(16-33)24(19-12-10-18(15-32)11-13-19)38-27(37(17)22-9-5-8-21(14-22)28(29,30)31)35-26(36-38)34-25(39)20-6-3-2-4-7-20/h5,8-14,20,24H,2-4,6-7H2,1H3,(H,34,36,39)/t24-/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]cyclohexanecarboxamide?

N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide has a molecular weight of 531.54 g/mol, XLogP of 6.23, 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]cyclohexanecarboxamide is sourced from PubChem (CID 66628277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).