2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

C33H38F3N7O7 — CID 177160019

IUPAC2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2CC)c(=O)c2nc(N3CCOCC3)oc21)C(F)(F)F
InChIInChI=1S/C33H38F3N7O7/c1-4-20-16-41(30(47)25-23(44)7-6-21-29(25)49-18-38-21)10-11-42(20)27-22(5-2)43(17-24(45)37-9-8-19(3)33(34,35)36)31-26(28(27)46)39-32(50-31)40-12-14-48-15-13-40/h6-7,18,20,44H,3-5,8-17H2,1-2H3,(H,37,45)
InChIKeyGPMJAEJHQSVTRY-UHFFFAOYSA-N
MW701.70 g/mol
LogP3.60
Rot. Bonds10

About 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160019) has the molecular formula C33H38F3N7O7 and a molecular weight of 701.70 g/mol. Its IUPAC name is 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
PubChem CID177160019
Molecular FormulaC33H38F3N7O7
Molecular Weight701.70 g/mol
Exact Mass701.28
IUPAC Name2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2CC)c(=O)c2nc(N3CCOCC3)oc21)C(F)(F)F
InChIInChI=1S/C33H38F3N7O7/c1-4-20-16-41(30(47)25-23(44)7-6-21-29(25)49-18-38-21)10-11-42(20)27-22(5-2)43(17-24(45)37-9-8-19(3)33(34,35)36)31-26(28(27)46)39-32(50-31)40-12-14-48-15-13-40/h6-7,18,20,44H,3-5,8-17H2,1-2H3,(H,37,45)
InChIKeyGPMJAEJHQSVTRY-UHFFFAOYSA-N
XLogP3.60
TPSA159.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 53.60
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-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide with MolForge

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Related Compounds

US20240051952, Example 80
CID 155083652
US20240051952, Example 48
CID 155083766
2-[5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176253895
2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509590
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509702
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-propan-2-yltriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509708
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509714
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509755
[(2R)-2-[2-[(7-fluoro-2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57743625
[(2R)-2-[2-[(7-fluoro-2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57743877
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-oxazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 117815989
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-oxazol-2-yl)-1,3-benzoxazole
CID 117816017

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (CID 177160019) is 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2CC)c(=O)c2nc(N3CCOCC3)oc21)C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The InChIKey is GPMJAEJHQSVTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O7/c1-4-20-16-41(30(47)25-23(44)7-6-21-29(25)49-18-38-21)10-11-42(20)27-22(5-2)43(17-24(45)37-9-8-19(3)33(34,35)36)31-26(28(27)46)39-32(50-31)40-12-14-48-15-13-40/h6-7,18,20,44H,3-5,8-17H2,1-2H3,(H,37,45).
What are the key properties of 2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 701.70 g/mol, XLogP of 3.60, 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-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).