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

C31H33F3N8O5S — CID 177160079

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-[3-(trifluoromethyl)cyclobutyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC(C(F)(F)F)C1
InChIInChI=1S/C31H33F3N8O5S/c1-4-20-24(40-7-9-41(10-8-40)30(46)23-25(44)16(2)36-15-37-23)26(45)27-28(39-29(48-27)17-5-6-35-22(11-17)47-3)42(20)14-21(43)38-19-12-18(13-19)31(32,33)34/h5-6,11,15,18-19,44H,4,7-10,12-14H2,1-3H3,(H,38,43)
InChIKeyHIWSQXNJLOUXKP-UHFFFAOYSA-N
MW686.72 g/mol
LogP3.31
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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]acetamide (PubChem CID 177160079) has the molecular formula C31H33F3N8O5S and a molecular weight of 686.72 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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]acetamide
PubChem CID177160079
Molecular FormulaC31H33F3N8O5S
Molecular Weight686.72 g/mol
Exact Mass686.22
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-[3-(trifluoromethyl)cyclobutyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC(C(F)(F)F)C1
InChIInChI=1S/C31H33F3N8O5S/c1-4-20-24(40-7-9-41(10-8-40)30(46)23-25(44)16(2)36-15-37-23)26(45)27-28(39-29(48-27)17-5-6-35-22(11-17)47-3)42(20)14-21(43)38-19-12-18(13-19)31(32,33)34/h5-6,11,15,18-19,44H,4,7-10,12-14H2,1-3H3,(H,38,43)
InChIKeyHIWSQXNJLOUXKP-UHFFFAOYSA-N
XLogP3.31
TPSA155.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 53.31
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-[3-(trifluoromethyl)cyclobutyl]acetamide with MolForge

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Related Compounds

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxypyridin-2-yl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130342228
2-[1-[[6-[3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propyl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 129091152
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[2-(pyrazin-2-ylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129091180
2-[(1R)-1-[[6-(4-carbamoylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 129091445
2-[1-[[6-[2-(dimethylamino)ethoxy]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 129091448
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxypyridin-2-yl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130342211
6-N-ethyl-4-N-[1-[5-[[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
CID 132032753
Tert-butyl 4-[3-[6-[1-[5-[[4-(1,1-difluoroethyl)-5-hydroxy-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 132032757
4-N-[1-[5-[[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-methylpyrimidine-4,6-dicarboxamide
CID 132032807
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 139564785
2-[1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 139564787
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 139564794

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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]acetamide (CID 177160079) 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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC(C(F)(F)F)C1.
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-[3-(trifluoromethyl)cyclobutyl]acetamide?
The InChIKey is HIWSQXNJLOUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O5S/c1-4-20-24(40-7-9-41(10-8-40)30(46)23-25(44)16(2)36-15-37-23)26(45)27-28(39-29(48-27)17-5-6-35-22(11-17)47-3)42(20)14-21(43)38-19-12-18(13-19)31(32,33)34/h5-6,11,15,18-19,44H,4,7-10,12-14H2,1-3H3,(H,38,43).
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-[3-(trifluoromethyl)cyclobutyl]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-[3-(trifluoromethyl)cyclobutyl]acetamide has a molecular weight of 686.72 g/mol, XLogP of 3.31, 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-[3-(trifluoromethyl)cyclobutyl]acetamide is sourced from PubChem (CID 177160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).