N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide

C24H23ClFN7O4S — CID 135418164

About N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 135418164) has the molecular formula C24H23ClFN7O4S and a molecular weight of 560.01 g/mol. Its IUPAC name is N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
• PubChem CID: 135418164
• Molecular Formula: C24H23ClFN7O4S
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.12
• IUPAC Name: N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1
• InChI: InChI=1S/C24H23ClFN7O4S/c1-14(34)27-16-5-7-17(8-6-16)38(36,37)32-11-9-15(10-12-32)22-28-23-21(24(35)29-22)30-31-33(23)13-18-19(25)3-2-4-20(18)26/h2-8,15H,9-13H2,1H3,(H,27,34)(H,28,29,35)
• InChIKey: OTJIJLHGAOBPQH-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide (CID 135418164) is N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1.

What is the InChIKey of N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?

The InChIKey is OTJIJLHGAOBPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O4S/c1-14(34)27-16-5-7-17(8-6-16)38(36,37)32-11-9-15(10-12-32)22-28-23-21(24(35)29-22)30-31-33(23)13-18-19(25)3-2-4-20(18)26/h2-8,15H,9-13H2,1H3,(H,27,34)(H,28,29,35).

What are the key properties of N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide?

N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 560.01 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 135418164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).