2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide

C35H33F3N8O5S — CID 176803965

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12C3C4C1C1C2C3C41C(F)(F)F
InChIInChI=1S/C35H33F3N8O5S/c1-4-16-26(44-7-9-45(10-8-44)32(50)25-27(48)14(2)40-13-41-25)28(49)29-30(42-31(52-29)15-5-6-39-18(11-15)51-3)46(16)12-17(47)43-34-22-19-23(34)21-24(34)20(22)33(19,21)35(36,37)38/h5-6,11,13,19-24,48H,4,7-10,12H2,1-3H3,(H,43,47)
InChIKeyIQBJGASQFJCRKK-UHFFFAOYSA-N
MW734.76 g/mol
LogP3.03
Rot. Bonds8

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide (PubChem CID 176803965) has the molecular formula C35H33F3N8O5S and a molecular weight of 734.76 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
PubChem CID176803965
Molecular FormulaC35H33F3N8O5S
Molecular Weight734.76 g/mol
Exact Mass734.22
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12C3C4C1C1C2C3C41C(F)(F)F
InChIInChI=1S/C35H33F3N8O5S/c1-4-16-26(44-7-9-45(10-8-44)32(50)25-27(48)14(2)40-13-41-25)28(49)29-30(42-31(52-29)15-5-6-39-18(11-15)51-3)46(16)12-17(47)43-34-22-19-23(34)21-24(34)20(22)33(19,21)35(36,37)38/h5-6,11,13,19-24,48H,4,7-10,12H2,1-3H3,(H,43,47)
InChIKeyIQBJGASQFJCRKK-UHFFFAOYSA-N
XLogP3.03
TPSA155.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide
CID 176172581
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176172585
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]acetamide
CID 176172607
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176803959
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176804036
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobutyl]acetamide
CID 177160079
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[[4-(trifluoromethyl)cuban-1-yl]methyl]acetamide
CID 177160095
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[[4-(trifluoromethyl)cuban-1-yl]methyl]acetamide
CID 177160140
2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
CID 177160145
2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160164
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobutyl]acetamide
CID 177160209
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
CID 177160211

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide (CID 176803965) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12C3C4C1C1C2C3C41C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?
The InChIKey is IQBJGASQFJCRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O5S/c1-4-16-26(44-7-9-45(10-8-44)32(50)25-27(48)14(2)40-13-41-25)28(49)29-30(42-31(52-29)15-5-6-39-18(11-15)51-3)46(16)12-17(47)43-34-22-19-23(34)21-24(34)20(22)33(19,21)35(36,37)38/h5-6,11,13,19-24,48H,4,7-10,12H2,1-3H3,(H,43,47).
What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide has a molecular weight of 734.76 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide is sourced from PubChem (CID 176803965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).