N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide

C46H50BrClF3N9O6 — CID 177162340

About N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide

N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide (PubChem CID 177162340) has the molecular formula C46H50BrClF3N9O6 and a molecular weight of 997.31 g/mol. Its IUPAC name is N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide
• PubChem CID: 177162340
• Molecular Formula: C46H50BrClF3N9O6
• Molecular Weight: 997.31 g/mol
• Exact Mass: 995.27
• IUPAC Name: N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide
• SMILES: CCN(C(=O)c1ncccc1O)C(C)CC1CCc2c1c(=O)n1nc(Br)nc1n2CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.COc1cccnc1C(=O)NC1CCC2(CCC(C)=C2C)C1
• InChI: InChI=1S/C28H26BrClF3N7O4.C18H24N2O2/c1-3-38(25(44)23-20(41)5-4-10-34-23)14(2)11-15-6-9-19-22(15)24(43)40-27(36-26(29)37-40)39(19)13-21(42)35-18-8-7-16(12-17(18)30)28(31,32)33;1-12-6-8-18(13(12)2)9-7-14(11-18)20-17(21)16-15(22-3)5-4-10-19-16/h4-5,7-8,10,12,14-15,41H,3,6,9,11,13H2,1-2H3,(H,35,42);4-5,10,14H,6-9,11H2,1-3H3,(H,20,21)
• InChIKey: CQOQAWPNWINVFX-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 185.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.31
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide?

The IUPAC name of N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide (CID 177162340) is N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide is CCN(C(=O)c1ncccc1O)C(C)CC1CCc2c1c(=O)n1nc(Br)nc1n2CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.COc1cccnc1C(=O)NC1CCC2(CCC(C)=C2C)C1.

What is the InChIKey of N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide?

The InChIKey is CQOQAWPNWINVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClF3N7O4.C18H24N2O2/c1-3-38(25(44)23-20(41)5-4-10-34-23)14(2)11-15-6-9-19-22(15)24(43)40-27(36-26(29)37-40)39(19)13-21(42)35-18-8-7-16(12-17(18)30)28(31,32)33;1-12-6-8-18(13(12)2)9-7-14(11-18)20-17(21)16-15(22-3)5-4-10-19-16/h4-5,7-8,10,12,14-15,41H,3,6,9,11,13H2,1-2H3,(H,35,42);4-5,10,14H,6-9,11H2,1-3H3,(H,20,21).

What are the key properties of N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide?

N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide has a molecular weight of 997.31 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide is sourced from PubChem (CID 177162340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).