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

C26H23FN6O2S — CID 5045515

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5045515) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 5045515
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccncc1
• InChI: InChI=1S/C26H23FN6O2S/c1-16-22(24(34)30-20-9-5-6-10-21(20)35-2)23(17-11-13-28-14-12-17)33-25(29-16)31-26(32-33)36-15-18-7-3-4-8-19(18)27/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
• InChIKey: JLNOXQPBLPYAQB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5045515) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccncc1.

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

The InChIKey is JLNOXQPBLPYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-16-22(24(34)30-20-9-5-6-10-21(20)35-2)23(17-11-13-28-14-12-17)33-25(29-16)31-26(32-33)36-15-18-7-3-4-8-19(18)27/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32).

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).