N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C36H34ClF5N10O4 — CID 177241994

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177241994) has the molecular formula C36H34ClF5N10O4 and a molecular weight of 801.18 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177241994
• Molecular Formula: C36H34ClF5N10O4
• Molecular Weight: 801.18 g/mol
• Exact Mass: 800.24
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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)c3O)CC2)c(=O)n2nc(-c3ccc(CN4CC(F)C4)c(F)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C36H34ClF5N10O4/c1-3-27-30(49-8-10-50(11-9-49)33(55)29-31(54)19(2)43-18-44-29)34(56)52-35(51(27)17-28(53)45-26-7-6-22(13-24(26)37)36(40,41)42)46-32(47-52)20-4-5-21(25(39)12-20)14-48-15-23(38)16-48/h4-7,12-13,18,23,54H,3,8-11,14-17H2,1-2H3,(H,45,53)
• InChIKey: OGMOECICWIQFCM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 154.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.18
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177241994) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-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)c3O)CC2)c(=O)n2nc(-c3ccc(CN4CC(F)C4)c(F)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is OGMOECICWIQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF5N10O4/c1-3-27-30(49-8-10-50(11-9-49)33(55)29-31(54)19(2)43-18-44-29)34(56)52-35(51(27)17-28(53)45-26-7-6-22(13-24(26)37)36(40,41)42)46-32(47-52)20-4-5-21(25(39)12-20)14-48-15-23(38)16-48/h4-7,12-13,18,23,54H,3,8-11,14-17H2,1-2H3,(H,45,53).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 801.18 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 177241994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).