2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide

C34H39F3N8O6 — CID 177160281

IUPAC2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide
SMILESC=C(CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2CC)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F
InChIInChI=1S/C34H39F3N8O6/c1-7-22-15-43(32(49)26-29(47)20(5)39-17-40-26)11-12-44(22)28-23(8-2)45(16-24(46)41-19(4)13-18(3)34(35,36)37)33-27(30(28)48)42-31(51-33)21-9-10-38-25(14-21)50-6/h9-10,14,17,19,22,47H,3,7-8,11-13,15-16H2,1-2,4-6H3,(H,41,46)
InChIKeyLGAADHFDVAXEQT-UHFFFAOYSA-N
MW712.73 g/mol
LogP4.18
Rot. Bonds11

About 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide

2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide (PubChem CID 177160281) has the molecular formula C34H39F3N8O6 and a molecular weight of 712.73 g/mol. Its IUPAC name is 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide
PubChem CID177160281
Molecular FormulaC34H39F3N8O6
Molecular Weight712.73 g/mol
Exact Mass712.29
IUPAC Name2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide
SMILESC=C(CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2CC)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F
InChIInChI=1S/C34H39F3N8O6/c1-7-22-15-43(32(49)26-29(47)20(5)39-17-40-26)11-12-44(22)28-23(8-2)45(16-24(46)41-19(4)13-18(3)34(35,36)37)33-27(30(28)48)42-31(51-33)21-9-10-38-25(14-21)50-6/h9-10,14,17,19,22,47H,3,7-8,11-13,15-16H2,1-2,4-6H3,(H,41,46)
InChIKeyLGAADHFDVAXEQT-UHFFFAOYSA-N
XLogP4.18
TPSA168.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide with MolForge

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Related Compounds

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
N-[5-[(3R)-3-aminopyrrolidin-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 118224483
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
US9593097, Example 286
CID 121409215
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone
CID 130342230
2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509613
2-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-6-pyrimidin-5-ylfuro[3,2-b]pyridine-3-carboxamide
CID 117901963

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide (CID 177160281) is 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide is C=C(CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncnc(C)c3O)CC2CC)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?
The InChIKey is LGAADHFDVAXEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O6/c1-7-22-15-43(32(49)26-29(47)20(5)39-17-40-26)11-12-44(22)28-23(8-2)45(16-24(46)41-19(4)13-18(3)34(35,36)37)33-27(30(28)48)42-31(51-33)21-9-10-38-25(14-21)50-6/h9-10,14,17,19,22,47H,3,7-8,11-13,15-16H2,1-2,4-6H3,(H,41,46).
What are the key properties of 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide?
2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide has a molecular weight of 712.73 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[2-ethyl-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-[4-(trifluoromethyl)pent-4-en-2-yl]acetamide is sourced from PubChem (CID 177160281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).