(7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H26FN5O2S — CID 136810915

About (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136810915) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136810915
• Molecular Formula: C28H26FN5O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.18
• IUPAC Name: (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(CSc2nc3n(n2)[C@H](c2cccc(F)c2)C(C(=O)Nc2ccccc2C)=C(C)N3)c1
• InChI: InChI=1S/C28H26FN5O2S/c1-17-8-4-5-13-23(17)31-26(35)24-18(2)30-27-32-28(37-16-19-9-6-12-22(14-19)36-3)33-34(27)25(24)20-10-7-11-21(29)15-20/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m1/s1
• InChIKey: UYGHNOVTLSIMSQ-RUZDIDTESA-N
• XLogP: 5.95
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136810915) is (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(CSc2nc3n(n2)[C@H](c2cccc(F)c2)C(C(=O)Nc2ccccc2C)=C(C)N3)c1.

What is the InChIKey of (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UYGHNOVTLSIMSQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-17-8-4-5-13-23(17)31-26(35)24-18(2)30-27-32-28(37-16-19-9-6-12-22(14-19)36-3)33-34(27)25(24)20-10-7-11-21(29)15-20/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m1/s1.

What are the key properties of (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-fluorophenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136810915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).