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

C33H37F3N10O5 — CID 176509597

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

2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 176509597) has the molecular formula C33H37F3N10O5 and a molecular weight of 710.72 g/mol. Its IUPAC name is 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 176509597
• Molecular Formula: C33H37F3N10O5
• Molecular Weight: 710.72 g/mol
• Exact Mass: 710.29
• IUPAC Name: 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c(N)c(/N=N/c2ccnc(OC)c2)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C33H37F3N10O5/c1-4-19-26(44-9-10-45(21-6-5-20(21)44)30(50)25-27(48)17(2)39-16-40-25)28(49)24(37)29(43-42-18-7-8-38-23(11-18)51-3)46(19)12-22(47)41-32-13-31(14-32,15-32)33(34,35)36/h7-8,11,16,20-21,48H,4-6,9-10,12-15,37H2,1-3H3,(H,41,47)/b43-42+/t20-,21-,31?,32?/m0/s1
• InChIKey: JQHRIIYHTFDOQY-BDNGRVCLSA-N
• XLogP: 3.71
• TPSA: 193.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	3.71
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-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 176509597) is 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(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-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c(N)c(/N=N/c2ccnc(OC)c2)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.

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

The InChIKey is JQHRIIYHTFDOQY-BDNGRVCLSA-N. The full InChI is InChI=1S/C33H37F3N10O5/c1-4-19-26(44-9-10-45(21-6-5-20(21)44)30(50)25-27(48)17(2)39-16-40-25)28(49)24(37)29(43-42-18-7-8-38-23(11-18)51-3)46(19)12-22(47)41-32-13-31(14-32,15-32)33(34,35)36/h7-8,11,16,20-21,48H,4-6,9-10,12-15,37H2,1-3H3,(H,41,47)/b43-42+/t20-,21-,31?,32?/m0/s1.

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

2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 710.72 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-2-ethyl-3-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-6-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 176509597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).