2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C34H32F3N7O7 — CID 177160217

IUPAC2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C34H32F3N7O7/c1-3-20-25(42-8-10-43(11-9-42)31(48)24-21(45)5-4-19-27(24)50-17-39-19)26(47)28-29(40-30(51-28)18-6-7-38-23(12-18)49-2)44(20)13-22(46)41-33-14-32(15-33,16-33)34(35,36)37/h4-7,12,17,45H,3,8-11,13-16H2,1-2H3,(H,41,46)
InChIKeyZJBPFQORQLLMHW-UHFFFAOYSA-N
MW707.67 g/mol
LogP4.03
Rot. Bonds8

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177160217) has the molecular formula C34H32F3N7O7 and a molecular weight of 707.67 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID177160217
Molecular FormulaC34H32F3N7O7
Molecular Weight707.67 g/mol
Exact Mass707.23
IUPAC Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C34H32F3N7O7/c1-3-20-25(42-8-10-43(11-9-42)31(48)24-21(45)5-4-19-27(24)50-17-39-19)26(47)28-29(40-30(51-28)18-6-7-38-23(12-18)49-2)44(20)13-22(46)41-33-14-32(15-33,16-33)34(35,36)37/h4-7,12,17,45H,3,8-11,13-16H2,1-2H3,(H,41,46)
InChIKeyZJBPFQORQLLMHW-UHFFFAOYSA-N
XLogP4.03
TPSA169.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide with MolForge

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Related Compounds

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
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
1-[[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
CID 142396041
3-[4-(2-Ethoxy-1,1-difluoro-2-oxoethoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146192277
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176403581
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803932
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803936
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803950
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803960
N-[2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803971
2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176803987

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177160217) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is ZJBPFQORQLLMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O7/c1-3-20-25(42-8-10-43(11-9-42)31(48)24-21(45)5-4-19-27(24)50-17-39-19)26(47)28-29(40-30(51-28)18-6-7-38-23(12-18)49-2)44(20)13-22(46)41-33-14-32(15-33,16-33)34(35,36)37/h4-7,12,17,45H,3,8-11,13-16H2,1-2H3,(H,41,46).
What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 707.67 g/mol, XLogP of 4.03, 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-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177160217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).