2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C35H36F3N9O6 — CID 176804029

About 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 176804029) has the molecular formula C35H36F3N9O6 and a molecular weight of 735.72 g/mol. Its IUPAC name is 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 176804029
• Molecular Formula: C35H36F3N9O6
• Molecular Weight: 735.72 g/mol
• Exact Mass: 735.27
• IUPAC Name: 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@@H]3CC[C@H]32)c(=O)c(/N=N/c2ccnc(OC)c2)c(N)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C35H36F3N9O6/c1-3-20-28(45-10-11-46(22-6-5-21(22)45)32(51)26-23(48)7-4-19-30(26)53-17-41-19)29(50)27(44-43-18-8-9-40-25(12-18)52-2)31(39)47(20)13-24(49)42-34-14-33(15-34,16-34)35(36,37)38/h4,7-9,12,17,21-22,48H,3,5-6,10-11,13-16,39H2,1-2H3,(H,42,49)/b44-43+/t21-,22-,33?,34?/m1/s1
• InChIKey: GQWHKGGAQJICIQ-HHTFKEFASA-N
• XLogP: 4.75
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 176804029) is 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@@H]3CC[C@H]32)c(=O)c(/N=N/c2ccnc(OC)c2)c(N)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is GQWHKGGAQJICIQ-HHTFKEFASA-N. The full InChI is InChI=1S/C35H36F3N9O6/c1-3-20-28(45-10-11-46(22-6-5-21(22)45)32(51)26-23(48)7-4-19-30(26)53-17-41-19)29(50)27(44-43-18-8-9-40-25(12-18)52-2)31(39)47(20)13-24(49)42-34-14-33(15-34,16-34)35(36,37)38/h4,7-9,12,17,21-22,48H,3,5-6,10-11,13-16,39H2,1-2H3,(H,42,49)/b44-43+/t21-,22-,33?,34?/m1/s1.

What are the key properties of 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 735.72 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-6-ethyl-5-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 176804029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).