(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H23F2N5O2S — CID 136878254

About (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136878254) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136878254
• Molecular Formula: C23H23F2N5O2S
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.15
• IUPAC Name: (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CSc1nc2n(n1)[C@@H](c1ccccc1OC(F)F)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
• InChI: InChI=1S/C23H23F2N5O2S/c1-12-9-10-16(13(2)11-12)27-20(31)18-14(3)26-22-28-23(33-4)29-30(22)19(18)15-7-5-6-8-17(15)32-21(24)25/h5-11,19,21H,1-4H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
• InChIKey: PBKHTEVQSYQDNO-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136878254) is (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)[C@@H](c1ccccc1OC(F)F)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.

What is the InChIKey of (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is PBKHTEVQSYQDNO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-12-9-10-16(13(2)11-12)27-20(31)18-14(3)26-22-28-23(33-4)29-30(22)19(18)15-7-5-6-8-17(15)32-21(24)25/h5-11,19,21H,1-4H3,(H,27,31)(H,26,28,29)/t19-/m0/s1.

What are the key properties of (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136878254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).