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

C29H25FN6OS — CID 135793396

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

2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793396) has the molecular formula C29H25FN6OS and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793396
• Molecular Formula: C29H25FN6OS
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2c[nH]c3ccccc23)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C29H25FN6OS/c1-17-8-7-10-20(14-17)33-27(37)25-18(2)32-28-34-29(38-16-19-9-3-5-12-23(19)30)35-36(28)26(25)22-15-31-24-13-6-4-11-21(22)24/h3-15,26,31H,16H2,1-2H3,(H,33,37)(H,32,34,35)
• InChIKey: AKQANIKYECOREA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793396) is 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2c[nH]c3ccccc23)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is AKQANIKYECOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6OS/c1-17-8-7-10-20(14-17)33-27(37)25-18(2)32-28-34-29(38-16-19-9-3-5-12-23(19)30)35-36(28)26(25)22-15-31-24-13-6-4-11-21(22)24/h3-15,26,31H,16H2,1-2H3,(H,33,37)(H,32,34,35).

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

2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).