2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H35FN6O4S — CID 135792748

About 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792748) has the molecular formula C34H35FN6O4S and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792748
• Molecular Formula: C34H35FN6O4S
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.24
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C34H35FN6O4S/c1-22-30(32(43)37-27-12-6-7-13-28(27)44-2)31(23-14-16-25(17-15-23)45-20-29(42)40-18-8-3-9-19-40)41-33(36-22)38-34(39-41)46-21-24-10-4-5-11-26(24)35/h4-7,10-17,31H,3,8-9,18-21H2,1-2H3,(H,37,43)(H,36,38,39)
• InChIKey: QBJNZBLVQAVUNF-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792748) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCCCC2)cc1.

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

The InChIKey is QBJNZBLVQAVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O4S/c1-22-30(32(43)37-27-12-6-7-13-28(27)44-2)31(23-14-16-25(17-15-23)45-20-29(42)40-18-8-3-9-19-40)41-33(36-22)38-34(39-41)46-21-24-10-4-5-11-26(24)35/h4-7,10-17,31H,3,8-9,18-21H2,1-2H3,(H,37,43)(H,36,38,39).

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).