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

C29H30BrF3N6O2 — CID 118172089

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

6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172089) has the molecular formula C29H30BrF3N6O2 and a molecular weight of 631.50 g/mol. Its IUPAC name is 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118172089
• Molecular Formula: C29H30BrF3N6O2
• Molecular Weight: 631.50 g/mol
• Exact Mass: 630.16
• IUPAC Name: 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NCCCN(C)C)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
• InChI: InChI=1S/C29H30BrF3N6O2/c1-17-26(36-28(41)23-15-25(29(31,32)33)35-24-11-10-21(30)14-22(23)24)18(2)39(37-17)16-19-6-8-20(9-7-19)27(40)34-12-5-13-38(3)4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,34,40)(H,36,41)
• InChIKey: PYMFAXRFYJRQQV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.50
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172089) is 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

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

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

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

The InChIKey is PYMFAXRFYJRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF3N6O2/c1-17-26(36-28(41)23-15-25(29(31,32)33)35-24-11-10-21(30)14-22(23)24)18(2)39(37-17)16-19-6-8-20(9-7-19)27(40)34-12-5-13-38(3)4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,34,40)(H,36,41).

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

6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 631.50 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).