N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C32H32ClF3N10O5 — CID 171734547

About N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 171734547) has the molecular formula C32H32ClF3N10O5 and a molecular weight of 729.12 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 171734547
• Molecular Formula: C32H32ClF3N10O5
• Molecular Weight: 729.12 g/mol
• Exact Mass: 728.22
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@H]32)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
• InChI: InChI=1S/C32H32ClF3N10O5/c1-3-19-25(43-10-11-44(21-6-5-20(21)43)29(49)24-26(48)16(2)37-15-38-24)30(50)46-31(41-28(42-46)17-8-12-51-13-9-17)45(19)14-23(47)39-18-4-7-22(32(34,35)36)40-27(18)33/h4,7-8,15,20-21,48H,3,5-6,9-14H2,1-2H3,(H,39,47)/t20-,21+/m1/s1
• InChIKey: CPOHJYBSOVGLIJ-RTWAWAEBSA-N
• XLogP: 3.26
• TPSA: 172.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.12
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 171734547) is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@H]32)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is CPOHJYBSOVGLIJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H32ClF3N10O5/c1-3-19-25(43-10-11-44(21-6-5-20(21)43)29(49)24-26(48)16(2)37-15-38-24)30(50)46-31(41-28(42-46)17-8-12-51-13-9-17)45(19)14-23(47)39-18-4-7-22(32(34,35)36)40-27(18)33/h4,7-8,15,20-21,48H,3,5-6,9-14H2,1-2H3,(H,39,47)/t20-,21+/m1/s1.

What are the key properties of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 729.12 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 171734547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).