2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

C29H35F3N8O5 — CID 177160128

About 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160128) has the molecular formula C29H35F3N8O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• PubChem CID: 177160128
• Molecular Formula: C29H35F3N8O5
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.27
• IUPAC Name: 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C)oc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2
• InChI: InChI=1S/C29H35F3N8O5/c1-5-18-22(38-6-8-39(9-7-38)25(44)20-23(42)15(2)33-14-34-20)24(43)21-26(45-27(35-21)37(3)4)40(18)13-19(41)36-28-10-16(11-28)17(12-28)29(30,31)32/h14,16-17,42H,5-13H2,1-4H3,(H,36,41)
• InChIKey: FXJZDLYRPCSUAS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (CID 177160128) is 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

What is the SMILES notation for 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The canonical SMILES for 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C)oc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2.

What is the InChIKey of 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The InChIKey is FXJZDLYRPCSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O5/c1-5-18-22(38-6-8-39(9-7-38)25(44)20-23(42)15(2)33-14-34-20)24(43)21-26(45-27(35-21)37(3)4)40(18)13-19(41)36-28-10-16(11-28)17(12-28)29(30,31)32/h14,16-17,42H,5-13H2,1-4H3,(H,36,41).

What are the key properties of 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 632.64 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).