(7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C24H18F3N7O2S — CID 46841204

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

(7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 46841204) has the molecular formula C24H18F3N7O2S and a molecular weight of 525.52 g/mol. Its IUPAC name is (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

• Compound Name: (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
• PubChem CID: 46841204
• Molecular Formula: C24H18F3N7O2S
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.12
• IUPAC Name: (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(S(=O)(=O)NC3CC3)nc2N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H18F3N7O2S/c1-14-20(13-29)21(16-7-5-15(12-28)6-8-16)34-23(30-22(31-34)37(35,36)32-18-9-10-18)33(14)19-4-2-3-17(11-19)24(25,26)27/h2-8,11,18,21,32H,9-10H2,1H3/t21-/m1/s1
• InChIKey: BGZILXBFRPSITH-OAQYLSRUSA-N
• XLogP: 4.15
• TPSA: 127.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?

The IUPAC name of (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 46841204) is (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

What is the SMILES notation for (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?

The canonical SMILES for (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)n2nc(S(=O)(=O)NC3CC3)nc2N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?

The InChIKey is BGZILXBFRPSITH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18F3N7O2S/c1-14-20(13-29)21(16-7-5-15(12-28)6-8-16)34-23(30-22(31-34)37(35,36)32-18-9-10-18)33(14)19-4-2-3-17(11-19)24(25,26)27/h2-8,11,18,21,32H,9-10H2,1H3/t21-/m1/s1.

What are the key properties of (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?

(7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 525.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-6-cyano-7-(4-cyanophenyl)-N-cyclopropyl-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 46841204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).