2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide

C26H22BrClF3N9O5 — CID 176829966

About 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 176829966) has the molecular formula C26H22BrClF3N9O5 and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 176829966
• Molecular Formula: C26H22BrClF3N9O5
• Molecular Weight: 712.87 g/mol
• Exact Mass: 711.06
• IUPAC Name: 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)O[C@H](C)c2c3c(=O)n3nc(Br)nc3n2CC(=O)Nc2ccc(C(F)(F)F)nc2Cl)c1O
• InChI: InChI=1S/C26H22BrClF3N9O5/c1-11-19(42)17(33-10-32-11)22(44)38-7-5-25(6-8-38)16-18(12(2)45-25)39(24-36-23(27)37-40(24)21(16)43)9-15(41)34-13-3-4-14(26(29,30)31)35-20(13)28/h3-4,10,12,42H,5-9H2,1-2H3,(H,34,41)/t12-/m1/s1
• InChIKey: XCCVLVVEBQTVMX-GFCCVEGCSA-N
• XLogP: 3.39
• TPSA: 169.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 176829966) is 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)O[C@H](C)c2c3c(=O)n3nc(Br)nc3n2CC(=O)Nc2ccc(C(F)(F)F)nc2Cl)c1O.

What is the InChIKey of 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is XCCVLVVEBQTVMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H22BrClF3N9O5/c1-11-19(42)17(33-10-32-11)22(44)38-7-5-25(6-8-38)16-18(12(2)45-25)39(24-36-23(27)37-40(24)21(16)43)9-15(41)34-13-3-4-14(26(29,30)31)35-20(13)28/h3-4,10,12,42H,5-9H2,1-2H3,(H,34,41)/t12-/m1/s1.

What are the key properties of 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 712.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 176829966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).