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

C31H33F3N8O6 — CID 177160179

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
SMILESC=C(CCC(F)(F)F)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21
InChIInChI=1S/C31H33F3N8O6/c1-5-20-25(40-10-12-41(13-11-40)29(46)23-26(44)18(3)36-16-37-23)27(45)24-30(48-28(39-24)19-7-9-35-22(14-19)47-4)42(20)15-21(43)38-17(2)6-8-31(32,33)34/h7,9,14,16,44H,2,5-6,8,10-13,15H2,1,3-4H3,(H,38,43)
InChIKeyTVTLGNHREBXUGE-UHFFFAOYSA-N
MW670.65 g/mol
LogP3.36
Rot. Bonds10

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide (PubChem CID 177160179) has the molecular formula C31H33F3N8O6 and a molecular weight of 670.65 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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
PubChem CID177160179
Molecular FormulaC31H33F3N8O6
Molecular Weight670.65 g/mol
Exact Mass670.25
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
SMILESC=C(CCC(F)(F)F)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21
InChIInChI=1S/C31H33F3N8O6/c1-5-20-25(40-10-12-41(13-11-40)29(46)23-26(44)18(3)36-16-37-23)27(45)24-30(48-28(39-24)19-7-9-35-22(14-19)47-4)42(20)15-21(43)38-17(2)6-8-31(32,33)34/h7,9,14,16,44H,2,5-6,8,10-13,15H2,1,3-4H3,(H,38,43)
InChIKeyTVTLGNHREBXUGE-UHFFFAOYSA-N
XLogP3.36
TPSA168.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 53.36
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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide with MolForge

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Related Compounds

Emavusertib
CID 118224491
2-(2-methoxy-4-pyridinyl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide
CID 118224150
N-[5-(3-fluoropiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118224310
N-[5-(4-fluoropiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118224353
2-(2-methyl-4-pyridinyl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide
CID 118224356
N-[5-(4-hydroxypiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118224418
(S)-N-(5-(3-hydroxypyrrolidin-1-yl)-2-morpholinooxazolo[4,5-b]pyridin-6-yl)-2-(2-methylpyridin-4-yl)oxazole-4-carboxamide
CID 122700070
N-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 124196796
US9593097, Example 299
CID 121409186
US9593097, Example 292
CID 121409626
N-[5-(3-ethyl-3-hydroxypiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 162642971
2-Amino-N-{4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}-6-pyrimidin-5-ylfuro[3,2-b]pyridine-3-carboxamide
CID 117901489

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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide (CID 177160179) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide is C=C(CCC(F)(F)F)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21.
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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide?
The InChIKey is TVTLGNHREBXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O6/c1-5-20-25(40-10-12-41(13-11-40)29(46)23-26(44)18(3)36-16-37-23)27(45)24-30(48-28(39-24)19-7-9-35-22(14-19)47-4)42(20)15-21(43)38-17(2)6-8-31(32,33)34/h7,9,14,16,44H,2,5-6,8,10-13,15H2,1,3-4H3,(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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide has a molecular weight of 670.65 g/mol, XLogP of 3.36, 10 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]oxazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide is sourced from PubChem (CID 177160179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).