6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C30H27BrF3N7O2 — CID 118172217

About 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172217) has the molecular formula C30H27BrF3N7O2 and a molecular weight of 654.49 g/mol. Its IUPAC name is 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118172217
• Molecular Formula: C30H27BrF3N7O2
• Molecular Weight: 654.49 g/mol
• Exact Mass: 653.14
• IUPAC Name: 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NCCCn3ccnc3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
• InChI: InChI=1S/C30H27BrF3N7O2/c1-18-27(38-29(43)24-15-26(30(32,33)34)37-25-9-8-22(31)14-23(24)25)19(2)41(39-18)16-20-4-6-21(7-5-20)28(42)36-10-3-12-40-13-11-35-17-40/h4-9,11,13-15,17H,3,10,12,16H2,1-2H3,(H,36,42)(H,38,43)
• InChIKey: AATJPOHEPWBOFK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.49
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172217) is 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(C(=O)NCCCn3ccnc3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is AATJPOHEPWBOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3N7O2/c1-18-27(38-29(43)24-15-26(30(32,33)34)37-25-9-8-22(31)14-23(24)25)19(2)41(39-18)16-20-4-6-21(7-5-20)28(42)36-10-3-12-40-13-11-35-17-40/h4-9,11,13-15,17H,3,10,12,16H2,1-2H3,(H,36,42)(H,38,43).

What are the key properties of 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 654.49 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).