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

C33H32F3N9O5 — CID 176803987

IUPAC2-[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
SMILESCCc1c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C33H32F3N9O5/c1-3-22-25(42-9-11-43(12-10-42)28(47)20-5-4-6-21-26(20)50-18-38-21)29(48)45-30(39-27(41-45)19-7-8-37-24(13-19)49-2)44(22)14-23(46)40-32-15-31(16-32,17-32)33(34,35)36/h4-8,13,18H,3,9-12,14-17H2,1-2H3,(H,40,46)
InChIKeyJGDPNGBNCRPHPD-UHFFFAOYSA-N
MW691.67 g/mol
LogP3.23
Rot. Bonds8

About 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

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 (PubChem CID 176803987) has the molecular formula C33H32F3N9O5 and a molecular weight of 691.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176803987
Molecular FormulaC33H32F3N9O5
Molecular Weight691.67 g/mol
Exact Mass691.25
IUPAC Name2-[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
SMILESCCc1c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C33H32F3N9O5/c1-3-22-25(42-9-11-43(12-10-42)28(47)20-5-4-6-21-26(20)50-18-38-21)29(48)45-30(39-27(41-45)19-7-8-37-24(13-19)49-2)44(22)14-23(46)40-32-15-31(16-32,17-32)33(34,35)36/h4-8,13,18H,3,9-12,14-17H2,1-2H3,(H,40,46)
InChIKeyJGDPNGBNCRPHPD-UHFFFAOYSA-N
XLogP3.23
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 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-[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-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1,3-benzoxazole-7-carboxamide
CID 166009122
N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide
CID 167408182
1-(Cyclobutylmethyl)-4-[[4-[3-[1-[[6-[[1-[(3,3-difluorocyclobutyl)methyl]-2-oxopyrimidin-4-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-propanoyl-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-methoxyanilino]-5-propanoyl-2-pyridinyl]amino]pyrimidin-2-one
CID 168207428
4-[3-(1,3-Benzoxazol-2-yl)-2-methoxyanilino]-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 171818447
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-[1,2,4]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]oxazolo[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803971
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-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176803995
N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 177119333
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-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCN(C(=O)c3cccc4ncoc34)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 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?
The InChIKey is JGDPNGBNCRPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9O5/c1-3-22-25(42-9-11-43(12-10-42)28(47)20-5-4-6-21-26(20)50-18-38-21)29(48)45-30(39-27(41-45)19-7-8-37-24(13-19)49-2)44(22)14-23(46)40-32-15-31(16-32,17-32)33(34,35)36/h4-8,13,18H,3,9-12,14-17H2,1-2H3,(H,40,46).
What are the key properties of 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?
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 has a molecular weight of 691.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176803987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).