2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C34H33ClF3N9O5 — CID 178108279

About 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 178108279) has the molecular formula C34H33ClF3N9O5 and a molecular weight of 740.14 g/mol. Its IUPAC name is 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 178108279
• Molecular Formula: C34H33ClF3N9O5
• Molecular Weight: 740.14 g/mol
• Exact Mass: 739.22
• IUPAC Name: 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(/N=N/c2c(N)n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3c(c2=O)C2(CCN(C(=O)c4ncnc(C)c4O)CC2)CC3C)ccn1
• InChI: InChI=1S/C34H33ClF3N9O5/c1-17-14-33(7-10-46(11-8-33)32(51)27-29(49)18(2)41-16-42-27)25-28(17)47(15-23(48)43-22-5-4-19(12-21(22)35)34(36,37)38)31(39)26(30(25)50)45-44-20-6-9-40-24(13-20)52-3/h4-6,9,12-13,16-17,49H,7-8,10-11,14-15,39H2,1-3H3,(H,43,48)/b45-44+
• InChIKey: GXHSDQJGACYGSG-JQOKOOLQSA-N
• XLogP: 6.05
• TPSA: 190.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.14
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 178108279) is 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is COc1cc(/N=N/c2c(N)n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c3c(c2=O)C2(CCN(C(=O)c4ncnc(C)c4O)CC2)CC3C)ccn1.

What is the InChIKey of 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GXHSDQJGACYGSG-JQOKOOLQSA-N. The full InChI is InChI=1S/C34H33ClF3N9O5/c1-17-14-33(7-10-46(11-8-33)32(51)27-29(49)18(2)41-16-42-27)25-28(17)47(15-23(48)43-22-5-4-19(12-21(22)35)34(36,37)38)31(39)26(30(25)50)45-44-20-6-9-40-24(13-20)52-3/h4-6,9,12-13,16-17,49H,7-8,10-11,14-15,39H2,1-3H3,(H,43,48)/b45-44+.

What are the key properties of 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 740.14 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 178108279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).