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

C33H32F3N7O7 — CID 177160154

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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)ccc4ocnc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F
InChIInChI=1S/C33H32F3N7O7/c1-4-20-28(41-11-13-42(14-12-41)31(47)25-21(44)5-6-22-26(25)39-17-49-22)29(46)27-32(50-30(40-27)19-8-10-38-24(15-19)48-3)43(20)16-23(45)37-9-7-18(2)33(34,35)36/h5-6,8,10,15,17,44H,2,4,7,9,11-14,16H2,1,3H3,(H,37,45)
InChIKeyAAMBRGDZAZUHIB-UHFFFAOYSA-N
MW695.66 g/mol
LogP4.06
Rot. Bonds10

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

2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160154) has the molecular formula C33H32F3N7O7 and a molecular weight of 695.66 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
PubChem CID177160154
Molecular FormulaC33H32F3N7O7
Molecular Weight695.66 g/mol
Exact Mass695.23
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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)ccc4ocnc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F
InChIInChI=1S/C33H32F3N7O7/c1-4-20-28(41-11-13-42(14-12-41)31(47)25-21(44)5-6-22-26(25)39-17-49-22)29(46)27-32(50-30(40-27)19-8-10-38-24(15-19)48-3)43(20)16-23(45)37-9-7-18(2)33(34,35)36/h5-6,8,10,15,17,44H,2,4,7,9,11-14,16H2,1,3H3,(H,37,45)
InChIKeyAAMBRGDZAZUHIB-UHFFFAOYSA-N
XLogP4.06
TPSA169.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 54.06
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-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (CID 177160154) is 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-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)ccc4ocnc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc21)C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The InChIKey is AAMBRGDZAZUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O7/c1-4-20-28(41-11-13-42(14-12-41)31(47)25-21(44)5-6-22-26(25)39-17-49-22)29(46)27-32(50-30(40-27)19-8-10-38-24(15-19)48-3)43(20)16-23(45)37-9-7-18(2)33(34,35)36/h5-6,8,10,15,17,44H,2,4,7,9,11-14,16H2,1,3H3,(H,37,45).
What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 695.66 g/mol, XLogP of 4.06, 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-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).