N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C39H41ClF5N9O4S — CID 176994302

About N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 176994302) has the molecular formula C39H41ClF5N9O4S and a molecular weight of 862.33 g/mol. Its IUPAC name is N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 176994302
• Molecular Formula: C39H41ClF5N9O4S
• Molecular Weight: 862.33 g/mol
• Exact Mass: 861.26
• IUPAC Name: N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C39H41ClF5N9O4S/c1-3-31-34(51-17-19-52(20-18-51)37(56)33-35(25(2)46-24-47-33)58-23-26-11-7-6-8-12-26)38(57)54-39(49-36(50-54)27-13-9-4-5-10-14-27)53(31)22-32(55)48-30-16-15-28(21-29(30)40)59(41,42,43,44)45/h6-8,11-13,15-16,21,24H,3-5,9-10,14,17-20,22-23H2,1-2H3,(H,48,55)
• InChIKey: YTAGISGBNJCMML-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 139.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.33
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 176994302) is N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is YTAGISGBNJCMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF5N9O4S/c1-3-31-34(51-17-19-52(20-18-51)37(56)33-35(25(2)46-24-47-33)58-23-26-11-7-6-8-12-26)38(57)54-39(49-36(50-54)27-13-9-4-5-10-14-27)53(31)22-32(55)48-30-16-15-28(21-29(30)40)59(41,42,43,44)45/h6-8,11-13,15-16,21,24H,3-5,9-10,14,17-20,22-23H2,1-2H3,(H,48,55).

What are the key properties of N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 862.33 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 176994302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).